SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa: 2 curr_seq: _GAAAAGCUGAGUGUGGUGGCU_ curr_seq: _AGCCACCACACUCAGCUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAAGCUGAGUGUGGUGGCU chainId: B, chainSeq: AGCCACCACACUCAGCUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa: 2 curr_seq: _GAAAAGCUGAGUGUGGUGGCU_ curr_seq: _AGCCACCACACUCAGCUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAAGCUGAGUGUGGUGGCU chainId: B, chainSeq: AGCCACCACACUCAGCUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa: 2 curr_seq: _GAAAAGCUGAGUGUGGUGGCU_ curr_seq: _AGCCACCACACUCAGCUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAAGCUGAGUGUGGUGGCU chainId: B, chainSeq: AGCCACCACACUCAGCUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa: 2 curr_seq: _GAAAAGCUGAGUGUGGUGGCU_ curr_seq: _AGCCACCACACUCAGCUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAAGCUGAGUGUGGUGGCU chainId: B, chainSeq: AGCCACCACACUCAGCUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa: 2 curr_seq: _GAAAAGCUGAGUGUGGUGGCU_ curr_seq: _AGCCACCACACUCAGCUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAAGCUGAGUGUGGUGGCU chainId: B, chainSeq: AGCCACCACACUCAGCUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa: 2 curr_seq: _GAAAAGCUGAGUGUGGUGGCU_ curr_seq: _AGCCACCACACUCAGCUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAAGCUGAGUGUGGUGGCU chainId: B, chainSeq: AGCCACCACACUCAGCUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa: 2 curr_seq: _GAAAAGCUGAGUGUGGUGGCU_ curr_seq: _AGCCACCACACUCAGCUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAAGCUGAGUGUGGUGGCU chainId: B, chainSeq: AGCCACCACACUCAGCUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa: 2 curr_seq: _GAAAAGCUGAGUGUGGUGGCU_ curr_seq: _AGCCACCACACUCAGCUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAAGCUGAGUGUGGUGGCU chainId: B, chainSeq: AGCCACCACACUCAGCUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa: 2 curr_seq: _GAAAAGCUGAGUGUGGUGGCU_ curr_seq: _AGCCACCACACUCAGCUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAAGCUGAGUGUGGUGGCU chainId: B, chainSeq: AGCCACCACACUCAGCUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_330-ebd3996f/inputs/seq.fa: 2 curr_seq: _GAAAAGCUGAGUGUGGUGGCU_ curr_seq: _AGCCACCACACUCAGCUUUUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAAAAGCUGAGUGUGGUGGCU chainId: B, chainSeq: AGCCACCACACUCAGCUUUUC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 659.147574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.147574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437236 (E_RNA) where: Base-Base interactions energy: -2.802 where: short stacking energy: -2.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 759.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 659.147574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.147574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437236 (E_RNA) where: Base-Base interactions energy: -2.802 where: short stacking energy: -2.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 759.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 659.147574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.147574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437236 (E_RNA) where: Base-Base interactions energy: -2.802 where: short stacking energy: -2.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 759.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.635 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 659.147574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.147574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437236 (E_RNA) where: Base-Base interactions energy: -2.802 where: short stacking energy: -2.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 759.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 659.147574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.147574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437236 (E_RNA) where: Base-Base interactions energy: -2.802 where: short stacking energy: -2.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 759.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 659.147574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.147574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437236 (E_RNA) where: Base-Base interactions energy: -2.802 where: short stacking energy: -2.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 759.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 659.147574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.147574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437236 (E_RNA) where: Base-Base interactions energy: -2.802 where: short stacking energy: -2.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 759.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 659.147574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.147574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437236 (E_RNA) where: Base-Base interactions energy: -2.802 where: short stacking energy: -2.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 759.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 659.147574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.147574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437236 (E_RNA) where: Base-Base interactions energy: -2.802 where: short stacking energy: -2.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 759.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 659.147574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 659.147574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437236 (E_RNA) where: Base-Base interactions energy: -2.802 where: short stacking energy: -2.802 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 759.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -396.673065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.673065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.512839 (E_RNA) where: Base-Base interactions energy: -314.036 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.064 local terms energy: -88.663109 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -385.486391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.486391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.594763 (E_RNA) where: Base-Base interactions energy: -270.333 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.651 local terms energy: -123.854873 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -333.174265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.174265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.558633 (E_RNA) where: Base-Base interactions energy: -244.035 where: short stacking energy: -89.066 Base-Backbone interact. energy: -0.192 local terms energy: -100.331324 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 11.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -329.844484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.844484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.849448 (E_RNA) where: Base-Base interactions energy: -228.744 where: short stacking energy: -86.484 Base-Backbone interact. energy: -0.207 local terms energy: -117.898302 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 17.005 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -377.952946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.952946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.944396 (E_RNA) where: Base-Base interactions energy: -290.256 where: short stacking energy: -104.537 Base-Backbone interact. energy: -1.243 local terms energy: -100.732050 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -293.815118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.815118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.620928 (E_RNA) where: Base-Base interactions energy: -198.654 where: short stacking energy: -54.558 Base-Backbone interact. energy: -0.770 local terms energy: -100.759926 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -316.400308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.400308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.915383 (E_RNA) where: Base-Base interactions energy: -245.748 where: short stacking energy: -90.663 Base-Backbone interact. energy: -0.318 local terms energy: -86.850053 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 16.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -294.216701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.216701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.819018 (E_RNA) where: Base-Base interactions energy: -212.240 where: short stacking energy: -76.045 Base-Backbone interact. energy: 4.028 local terms energy: -103.607676 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 17.602 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -272.541241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.541241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.011776 (E_RNA) where: Base-Base interactions energy: -200.673 where: short stacking energy: -59.058 Base-Backbone interact. energy: 0.221 local terms energy: -83.559608 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 11.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -320.306537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.306537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.900549 (E_RNA) where: Base-Base interactions energy: -232.060 where: short stacking energy: -98.420 Base-Backbone interact. energy: -0.554 local terms energy: -107.286493 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 19.594 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -442.561918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.561918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.568905 (E_RNA) where: Base-Base interactions energy: -334.729 where: short stacking energy: -113.818 Base-Backbone interact. energy: 0.501 local terms energy: -111.713003 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -432.401736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.401736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.041982 (E_RNA) where: Base-Base interactions energy: -314.715 where: short stacking energy: -119.832 Base-Backbone interact. energy: -0.604 local terms energy: -132.723362 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 15.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -375.295018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.295018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.783253 (E_RNA) where: Base-Base interactions energy: -274.660 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.366 local terms energy: -109.837441 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -441.190365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.190365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.770551 (E_RNA) where: Base-Base interactions energy: -335.058 where: short stacking energy: -125.793 Base-Backbone interact. energy: -0.318 local terms energy: -110.394224 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -336.408444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.408444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.674225 (E_RNA) where: Base-Base interactions energy: -249.752 where: short stacking energy: -88.584 Base-Backbone interact. energy: -0.591 local terms energy: -101.516169 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 15.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -389.952118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.952118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.070891 (E_RNA) where: Base-Base interactions energy: -297.268 where: short stacking energy: -93.804 Base-Backbone interact. energy: -0.201 local terms energy: -98.601588 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -24.264 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -341.586258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.586258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.129314 (E_RNA) where: Base-Base interactions energy: -237.050 where: short stacking energy: -103.050 Base-Backbone interact. energy: -0.908 local terms energy: -121.170740 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 17.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -331.039490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.039490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.861378 (E_RNA) where: Base-Base interactions energy: -251.009 where: short stacking energy: -92.685 Base-Backbone interact. energy: -0.496 local terms energy: -96.355755 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 16.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -322.370918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.370918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.546865 (E_RNA) where: Base-Base interactions energy: -229.022 where: short stacking energy: -83.643 Base-Backbone interact. energy: 0.738 local terms energy: -114.079665 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 19.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -319.155200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.155200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.904823 (E_RNA) where: Base-Base interactions energy: -229.385 where: short stacking energy: -83.855 Base-Backbone interact. energy: -0.222 local terms energy: -105.297812 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 15.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -475.011558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.011558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.923748 (E_RNA) where: Base-Base interactions energy: -340.148 where: short stacking energy: -133.417 Base-Backbone interact. energy: 0.960 local terms energy: -144.735925 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 8.912 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -441.647926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.647926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.588534 (E_RNA) where: Base-Base interactions energy: -330.556 where: short stacking energy: -108.986 Base-Backbone interact. energy: 0.056 local terms energy: -117.291199 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -459.840537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.840537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.767956 (E_RNA) where: Base-Base interactions energy: -336.930 where: short stacking energy: -119.188 Base-Backbone interact. energy: -0.582 local terms energy: -127.255998 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -373.521972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.521972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.888264 (E_RNA) where: Base-Base interactions energy: -278.786 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.177 local terms energy: -103.604667 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -408.332780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.332780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.007884 (E_RNA) where: Base-Base interactions energy: -301.824 where: short stacking energy: -94.640 Base-Backbone interact. energy: -0.358 local terms energy: -112.825663 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 6.675 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -345.493201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.493201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.334647 (E_RNA) where: Base-Base interactions energy: -267.281 where: short stacking energy: -99.721 Base-Backbone interact. energy: -0.567 local terms energy: -92.486761 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -11.206 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 14.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -360.510723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.510723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.731602 (E_RNA) where: Base-Base interactions energy: -271.375 where: short stacking energy: -103.183 Base-Backbone interact. energy: -0.616 local terms energy: -96.740073 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -353.755143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.755143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.844850 (E_RNA) where: Base-Base interactions energy: -269.948 where: short stacking energy: -87.165 Base-Backbone interact. energy: 0.430 local terms energy: -99.327425 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 15.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -372.674768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.674768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.825246 (E_RNA) where: Base-Base interactions energy: -290.845 where: short stacking energy: -98.079 Base-Backbone interact. energy: 5.383 local terms energy: -94.363472 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -2.651 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -326.289542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.289542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.684064 (E_RNA) where: Base-Base interactions energy: -238.406 where: short stacking energy: -91.525 Base-Backbone interact. energy: 0.744 local terms energy: -104.762128 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 15.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -475.242030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.242030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.487310 (E_RNA) where: Base-Base interactions energy: -349.850 where: short stacking energy: -136.957 Base-Backbone interact. energy: -1.580 local terms energy: -135.057513 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 11.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -465.677484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.677484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.000585 (E_RNA) where: Base-Base interactions energy: -339.767 where: short stacking energy: -125.157 Base-Backbone interact. energy: -0.110 local terms energy: -132.123494 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -445.387798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.387798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.858348 (E_RNA) where: Base-Base interactions energy: -344.591 where: short stacking energy: -121.516 Base-Backbone interact. energy: -0.076 local terms energy: -105.190652 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 4.471 (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: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -373.090125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.090125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.944237 (E_RNA) where: Base-Base interactions energy: -282.303 where: short stacking energy: -96.942 Base-Backbone interact. energy: -0.443 local terms energy: -106.233936 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 14.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -432.171474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.171474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.406503 (E_RNA) where: Base-Base interactions energy: -318.394 where: short stacking energy: -113.211 Base-Backbone interact. energy: -0.812 local terms energy: -123.200212 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -393.097478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.097478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.206402 (E_RNA) where: Base-Base interactions energy: -282.193 where: short stacking energy: -109.657 Base-Backbone interact. energy: -1.661 local terms energy: -122.351713 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -26.290 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -384.277843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.277843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.752565 (E_RNA) where: Base-Base interactions energy: -281.468 where: short stacking energy: -115.767 Base-Backbone interact. energy: -0.683 local terms energy: -111.969064 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -381.936808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.936808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.541280 (E_RNA) where: Base-Base interactions energy: -298.845 where: short stacking energy: -108.862 Base-Backbone interact. energy: 1.900 local terms energy: -91.596920 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -26.115 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -359.429033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.429033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.343044 (E_RNA) where: Base-Base interactions energy: -272.226 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.399 local terms energy: -102.717718 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 15.914 (S_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: 5 Temperature: 1.350000 Total energy: -414.290565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.290565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.965223 (E_RNA) where: Base-Base interactions energy: -310.535 where: short stacking energy: -106.738 Base-Backbone interact. energy: 3.976 local terms energy: -117.406838 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -495.095722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.095722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.253446 (E_RNA) where: Base-Base interactions energy: -366.188 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.362 local terms energy: -133.703089 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -454.991947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.991947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.440485 (E_RNA) where: Base-Base interactions energy: -338.535 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.643 local terms energy: -126.261585 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 10.449 (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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -405.969701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.969701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.045957 (E_RNA) where: Base-Base interactions energy: -297.067 where: short stacking energy: -105.133 Base-Backbone interact. energy: 1.639 local terms energy: -123.176195 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 11.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -424.795059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.795059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.986697 (E_RNA) where: Base-Base interactions energy: -324.340 where: short stacking energy: -103.597 Base-Backbone interact. energy: -0.269 local terms energy: -104.872714 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -420.104056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.104056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.178389 (E_RNA) where: Base-Base interactions energy: -316.943 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.131 local terms energy: -115.104969 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 12.074 (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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -420.339200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.339200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.694569 (E_RNA) where: Base-Base interactions energy: -321.756 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.452 local terms energy: -106.487207 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 8.355 (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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -406.574467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.574467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.380417 (E_RNA) where: Base-Base interactions energy: -300.284 where: short stacking energy: -104.877 Base-Backbone interact. energy: -0.903 local terms energy: -115.192742 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 9.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -413.339423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.339423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.536518 (E_RNA) where: Base-Base interactions energy: -302.495 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.164 local terms energy: -116.763636 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -427.751812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.751812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.900950 (E_RNA) where: Base-Base interactions energy: -312.192 where: short stacking energy: -122.163 Base-Backbone interact. energy: -1.108 local terms energy: -123.940222 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -389.373729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.373729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.303764 (E_RNA) where: Base-Base interactions energy: -295.950 where: short stacking energy: -105.647 Base-Backbone interact. energy: 0.394 local terms energy: -104.747115 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 10.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -502.573456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.573456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.515877 (E_RNA) where: Base-Base interactions energy: -372.991 where: short stacking energy: -132.136 Base-Backbone interact. energy: -0.280 local terms energy: -132.245134 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 2.942 (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: 7 Temperature: 0.950000 Total energy: -427.487373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.487373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.915596 (E_RNA) where: Base-Base interactions energy: -318.859 where: short stacking energy: -112.983 Base-Backbone interact. energy: -1.316 local terms energy: -112.740933 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -438.874911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.874911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.070942 (E_RNA) where: Base-Base interactions energy: -322.133 where: short stacking energy: -129.008 Base-Backbone interact. energy: -0.457 local terms energy: -130.480322 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 14.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -452.679093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.679093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.125847 (E_RNA) where: Base-Base interactions energy: -335.129 where: short stacking energy: -118.894 Base-Backbone interact. energy: 0.866 local terms energy: -122.862458 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -431.591577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.591577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.131647 (E_RNA) where: Base-Base interactions energy: -320.832 where: short stacking energy: -114.725 Base-Backbone interact. energy: -0.674 local terms energy: -119.921373 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -471.728196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.728196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.500162 (E_RNA) where: Base-Base interactions energy: -347.762 where: short stacking energy: -128.301 Base-Backbone interact. energy: 0.559 local terms energy: -132.296756 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 7.772 (S_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: 7 Temperature: 1.200000 Total energy: -405.606110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.606110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.265802 (E_RNA) where: Base-Base interactions energy: -302.362 where: short stacking energy: -118.559 Base-Backbone interact. energy: -0.634 local terms energy: -119.269799 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 16.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -420.014035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.014035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.509004 (E_RNA) where: Base-Base interactions energy: -299.795 where: short stacking energy: -103.922 Base-Backbone interact. energy: -0.617 local terms energy: -128.096605 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -483.928202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.928202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.677265 (E_RNA) where: Base-Base interactions energy: -364.941 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.227 local terms energy: -127.194653 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -399.214838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.214838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.630440 (E_RNA) where: Base-Base interactions energy: -290.159 where: short stacking energy: -107.272 Base-Backbone interact. energy: 0.025 local terms energy: -120.496502 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 11.416 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -513.401544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.401544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.670998 (E_RNA) where: Base-Base interactions energy: -376.793 where: short stacking energy: -145.347 Base-Backbone interact. energy: -0.307 local terms energy: -144.570794 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 8.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -448.306293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.306293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.460273 (E_RNA) where: Base-Base interactions energy: -320.790 where: short stacking energy: -120.731 Base-Backbone interact. energy: -0.926 local terms energy: -135.743483 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -477.516235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.516235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.538807 (E_RNA) where: Base-Base interactions energy: -365.346 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.372 local terms energy: -116.820904 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -432.564591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.564591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.684501 (E_RNA) where: Base-Base interactions energy: -310.440 where: short stacking energy: -114.797 Base-Backbone interact. energy: -1.254 local terms energy: -129.990944 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -488.708728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.708728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.440478 (E_RNA) where: Base-Base interactions energy: -369.302 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.506 local terms energy: -127.632634 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -436.754091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.754091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.427144 (E_RNA) where: Base-Base interactions energy: -324.915 where: short stacking energy: -125.685 Base-Backbone interact. energy: -0.312 local terms energy: -124.200776 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 12.673 (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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -427.769532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.769532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.392975 (E_RNA) where: Base-Base interactions energy: -322.714 where: short stacking energy: -114.960 Base-Backbone interact. energy: 0.803 local terms energy: -118.481860 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 12.623 (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: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -382.480919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.480919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.766984 (E_RNA) where: Base-Base interactions energy: -283.514 where: short stacking energy: -115.984 Base-Backbone interact. energy: -1.426 local terms energy: -109.826828 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 12.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -486.035475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.035475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.485233 (E_RNA) where: Base-Base interactions energy: -353.902 where: short stacking energy: -133.431 Base-Backbone interact. energy: -0.104 local terms energy: -134.479108 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 2.450 (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: 8 Temperature: 1.350000 Total energy: -425.153994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.153994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.771528 (E_RNA) where: Base-Base interactions energy: -329.720 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.331 local terms energy: -112.719961 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 17.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -495.943690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.943690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.497174 (E_RNA) where: Base-Base interactions energy: -362.184 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.154 local terms energy: -143.159250 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 9.553 (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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -484.930878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.930878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.296433 (E_RNA) where: Base-Base interactions energy: -354.034 where: short stacking energy: -129.275 Base-Backbone interact. energy: 0.567 local terms energy: -137.828980 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -456.886616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.886616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.266552 (E_RNA) where: Base-Base interactions energy: -345.890 where: short stacking energy: -118.472 Base-Backbone interact. energy: -1.102 local terms energy: -114.356096 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -508.073221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.073221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.552150 (E_RNA) where: Base-Base interactions energy: -370.901 where: short stacking energy: -140.153 Base-Backbone interact. energy: -1.572 local terms energy: -142.078656 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 6.479 (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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -410.434763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.434763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.748304 (E_RNA) where: Base-Base interactions energy: -298.842 where: short stacking energy: -114.090 Base-Backbone interact. energy: -0.840 local terms energy: -121.066188 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -30.918 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: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -458.698088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.698088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.674807 (E_RNA) where: Base-Base interactions energy: -344.154 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.008 local terms energy: -122.513404 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -455.422020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.422020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.856134 (E_RNA) where: Base-Base interactions energy: -343.931 where: short stacking energy: -127.184 Base-Backbone interact. energy: 1.400 local terms energy: -117.324879 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -499.625360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.625360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.955002 (E_RNA) where: Base-Base interactions energy: -381.977 where: short stacking energy: -140.140 Base-Backbone interact. energy: -0.324 local terms energy: -118.704379 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -373.279137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.279137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.103990 (E_RNA) where: Base-Base interactions energy: -285.174 where: short stacking energy: -104.112 Base-Backbone interact. energy: -1.525 local terms energy: -96.405069 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -405.407265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.407265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.662486 (E_RNA) where: Base-Base interactions energy: -316.962 where: short stacking energy: -118.404 Base-Backbone interact. energy: -0.656 local terms energy: -96.044186 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -519.152169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.152169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.393972 (E_RNA) where: Base-Base interactions energy: -378.460 where: short stacking energy: -129.648 Base-Backbone interact. energy: -0.777 local terms energy: -141.156464 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -34.570 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: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -498.315616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.315616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.067000 (E_RNA) where: Base-Base interactions energy: -361.393 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.354 local terms energy: -144.320246 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 7.751 (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: 10 Temperature: 1.000000 Total energy: -522.583291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.583291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.921663 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.563 local terms energy: -147.919506 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 11.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -486.224528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.224528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.970956 (E_RNA) where: Base-Base interactions energy: -357.192 where: short stacking energy: -130.262 Base-Backbone interact. energy: -0.782 local terms energy: -134.219352 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -478.568560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.568560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.319976 (E_RNA) where: Base-Base interactions energy: -360.034 where: short stacking energy: -133.743 Base-Backbone interact. energy: -0.314 local terms energy: -122.971947 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -33.982 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -408.720922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.720922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.291045 (E_RNA) where: Base-Base interactions energy: -303.676 where: short stacking energy: -111.378 Base-Backbone interact. energy: -0.619 local terms energy: -115.995526 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 11.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -510.110993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.110993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.819491 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -141.483 Base-Backbone interact. energy: -0.110 local terms energy: -143.662105 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -453.507319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.507319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.238367 (E_RNA) where: Base-Base interactions energy: -342.171 where: short stacking energy: -131.024 Base-Backbone interact. energy: 0.515 local terms energy: -118.583173 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -420.228148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.228148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.269389 (E_RNA) where: Base-Base interactions energy: -311.584 where: short stacking energy: -121.425 Base-Backbone interact. energy: -1.269 local terms energy: -116.416119 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 9.041 (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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -394.454030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.454030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.126329 (E_RNA) where: Base-Base interactions energy: -284.220 where: short stacking energy: -111.894 Base-Backbone interact. energy: -0.590 local terms energy: -124.315705 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 14.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -523.642735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.642735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.840800 (E_RNA) where: Base-Base interactions energy: -390.162 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.497 local terms energy: -135.181891 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -34.467 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: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -522.148068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.148068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.474109 (E_RNA) where: Base-Base interactions energy: -379.265 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.665 local terms energy: -149.543574 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -511.453982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.453982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.532299 (E_RNA) where: Base-Base interactions energy: -382.227 where: short stacking energy: -148.010 Base-Backbone interact. energy: -1.405 local terms energy: -137.899979 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -39.104 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: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -484.316613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.316613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.962750 (E_RNA) where: Base-Base interactions energy: -362.472 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.038 local terms energy: -125.452481 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 3.646 (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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -494.618583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.618583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.064497 (E_RNA) where: Base-Base interactions energy: -384.466 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.677 local terms energy: -113.921016 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -507.442307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.442307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.280641 (E_RNA) where: Base-Base interactions energy: -381.113 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.193 local terms energy: -127.974368 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -38.476 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -399.655501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.655501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.167846 (E_RNA) where: Base-Base interactions energy: -301.547 where: short stacking energy: -110.062 Base-Backbone interact. energy: -0.123 local terms energy: -110.497071 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 12.512 (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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -445.489625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.489625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.227461 (E_RNA) where: Base-Base interactions energy: -335.637 where: short stacking energy: -129.516 Base-Backbone interact. energy: -1.099 local terms energy: -116.491539 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -36.034 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: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -424.863613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.863613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.496268 (E_RNA) where: Base-Base interactions energy: -321.477 where: short stacking energy: -116.701 Base-Backbone interact. energy: -0.251 local terms energy: -116.767391 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 13.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -401.283851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.283851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.856371 (E_RNA) where: Base-Base interactions energy: -292.325 where: short stacking energy: -115.316 Base-Backbone interact. energy: -2.141 local terms energy: -121.391132 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 14.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -521.112615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.112615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.827381 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -138.600 Base-Backbone interact. energy: 0.706 local terms energy: -132.166662 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -34.293 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: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -524.976899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.976899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.269338 (E_RNA) where: Base-Base interactions energy: -382.710 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.655 local terms energy: -146.904236 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -39.008 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: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -491.957612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.957612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.565485 (E_RNA) where: Base-Base interactions energy: -366.863 where: short stacking energy: -130.965 Base-Backbone interact. energy: -0.043 local terms energy: -130.659074 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -511.393752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.393752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.598583 (E_RNA) where: Base-Base interactions energy: -378.322 where: short stacking energy: -143.473 Base-Backbone interact. energy: 1.387 local terms energy: -143.663468 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 9.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -522.292757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.292757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.197931 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -141.561 Base-Backbone interact. energy: -0.090 local terms energy: -139.028832 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -495.701168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.701168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.497627 (E_RNA) where: Base-Base interactions energy: -360.273 where: short stacking energy: -134.836 Base-Backbone interact. energy: -1.200 local terms energy: -138.025384 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -475.736843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.736843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.770592 (E_RNA) where: Base-Base interactions energy: -351.436 where: short stacking energy: -132.697 Base-Backbone interact. energy: -1.218 local terms energy: -130.116961 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 7.034 (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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -395.451023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.451023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.010923 (E_RNA) where: Base-Base interactions energy: -303.770 where: short stacking energy: -107.729 Base-Backbone interact. energy: 0.350 local terms energy: -102.590971 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 10.560 (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: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -429.242830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.242830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.721059 (E_RNA) where: Base-Base interactions energy: -321.201 where: short stacking energy: -122.191 Base-Backbone interact. energy: -2.526 local terms energy: -108.994330 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -391.235622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.235622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.385958 (E_RNA) where: Base-Base interactions energy: -299.721 where: short stacking energy: -108.534 Base-Backbone interact. energy: -0.409 local terms energy: -103.255279 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 12.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -517.241797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.241797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.004549 (E_RNA) where: Base-Base interactions energy: -388.121 where: short stacking energy: -129.057 Base-Backbone interact. energy: -0.616 local terms energy: -131.268123 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -33.029 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: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -509.295519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.295519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.570068 (E_RNA) where: Base-Base interactions energy: -372.933 where: short stacking energy: -136.998 Base-Backbone interact. energy: -0.010 local terms energy: -143.626299 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -539.867582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.867582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.866156 (E_RNA) where: Base-Base interactions energy: -395.918 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.963 local terms energy: -146.984888 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -526.010010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.010010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.460496 (E_RNA) where: Base-Base interactions energy: -391.508 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.631 local terms energy: -136.049987 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -514.397982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.397982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.155844 (E_RNA) where: Base-Base interactions energy: -366.473 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.236 local terms energy: -154.447215 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -507.908916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.908916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.057033 (E_RNA) where: Base-Base interactions energy: -386.733 where: short stacking energy: -141.663 Base-Backbone interact. energy: -0.257 local terms energy: -121.215276 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -474.679761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.679761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.003666 (E_RNA) where: Base-Base interactions energy: -352.566 where: short stacking energy: -132.865 Base-Backbone interact. energy: -2.108 local terms energy: -123.329550 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -35.569 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: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -436.642797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.642797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.233285 (E_RNA) where: Base-Base interactions energy: -334.131 where: short stacking energy: -119.611 Base-Backbone interact. energy: -1.885 local terms energy: -104.216886 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 3.590 (S_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: 13 Temperature: 1.300000 Total energy: -405.448821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.448821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.549056 (E_RNA) where: Base-Base interactions energy: -300.604 where: short stacking energy: -104.589 Base-Backbone interact. energy: -1.180 local terms energy: -108.765060 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -393.362574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.362574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.343877 (E_RNA) where: Base-Base interactions energy: -298.041 where: short stacking energy: -113.592 Base-Backbone interact. energy: -0.071 local terms energy: -111.232746 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 15.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -503.045662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.045662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.324140 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.924 local terms energy: -143.663429 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -512.654374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.654374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.000014 (E_RNA) where: Base-Base interactions energy: -370.835 where: short stacking energy: -131.983 Base-Backbone interact. energy: -0.617 local terms energy: -142.547867 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -33.577 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: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -523.885073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.885073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.455131 (E_RNA) where: Base-Base interactions energy: -382.646 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.090 local terms energy: -147.794178 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -506.410460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.410460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.512976 (E_RNA) where: Base-Base interactions energy: -379.261 where: short stacking energy: -143.787 Base-Backbone interact. energy: -0.471 local terms energy: -130.781249 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -512.677077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.677077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.829768 (E_RNA) where: Base-Base interactions energy: -376.689 where: short stacking energy: -137.416 Base-Backbone interact. energy: -0.809 local terms energy: -141.395554 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -464.824773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.824773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.670662 (E_RNA) where: Base-Base interactions energy: -340.381 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.111 local terms energy: -130.178489 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 5.846 (S_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: 14 Temperature: 1.200000 Total energy: -461.363339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.363339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.168303 (E_RNA) where: Base-Base interactions energy: -343.550 where: short stacking energy: -126.698 Base-Backbone interact. energy: -0.819 local terms energy: -120.799172 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 3.805 (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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -442.192520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.192520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.654130 (E_RNA) where: Base-Base interactions energy: -328.798 where: short stacking energy: -117.440 Base-Backbone interact. energy: -1.317 local terms energy: -120.539426 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 8.462 (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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -405.825743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.825743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.903424 (E_RNA) where: Base-Base interactions energy: -298.938 where: short stacking energy: -105.831 Base-Backbone interact. energy: 0.727 local terms energy: -122.693036 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 15.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -405.262646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.262646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.655326 (E_RNA) where: Base-Base interactions energy: -312.764 where: short stacking energy: -130.908 Base-Backbone interact. energy: 1.089 local terms energy: -108.981094 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 15.393 (S_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: 15 Temperature: 0.900000 Total energy: -504.750320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.750320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.333637 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -128.989 Base-Backbone interact. energy: -0.001 local terms energy: -133.056543 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 2.583 (S_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: -514.447016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.447016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.174750 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -144.955 Base-Backbone interact. energy: -1.864 local terms energy: -143.140452 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 5.728 (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: 15 Temperature: 1.000000 Total energy: -529.430414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.430414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.530311 (E_RNA) where: Base-Base interactions energy: -386.337 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.107 local terms energy: -149.085910 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -524.436418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.436418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.615648 (E_RNA) where: Base-Base interactions energy: -382.809 where: short stacking energy: -145.923 Base-Backbone interact. energy: -0.128 local terms energy: -145.265909 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -513.426570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.426570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.401313 (E_RNA) where: Base-Base interactions energy: -380.007 where: short stacking energy: -156.776 Base-Backbone interact. energy: 1.054 local terms energy: -142.448582 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -473.692934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.692934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.813240 (E_RNA) where: Base-Base interactions energy: -343.335 where: short stacking energy: -125.468 Base-Backbone interact. energy: -2.242 local terms energy: -132.235666 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -459.532696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.532696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.847475 (E_RNA) where: Base-Base interactions energy: -345.164 where: short stacking energy: -133.885 Base-Backbone interact. energy: -1.223 local terms energy: -117.460371 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -453.078962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.078962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.812633 (E_RNA) where: Base-Base interactions energy: -341.600 where: short stacking energy: -135.040 Base-Backbone interact. energy: -1.447 local terms energy: -121.765181 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 11.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -398.251758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.251758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.230700 (E_RNA) where: Base-Base interactions energy: -297.892 where: short stacking energy: -108.629 Base-Backbone interact. energy: -0.674 local terms energy: -117.664518 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 17.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -405.393673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.393673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.163187 (E_RNA) where: Base-Base interactions energy: -307.123 where: short stacking energy: -122.461 Base-Backbone interact. energy: 0.143 local terms energy: -112.183522 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 13.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -535.321430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.321430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.238912 (E_RNA) where: Base-Base interactions energy: -385.712 where: short stacking energy: -143.579 Base-Backbone interact. energy: 2.957 local terms energy: -154.483511 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -506.046593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.046593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.334644 (E_RNA) where: Base-Base interactions energy: -372.072 where: short stacking energy: -130.059 Base-Backbone interact. energy: -0.254 local terms energy: -141.008461 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -536.752274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.752274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.202427 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.528 local terms energy: -139.053065 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -40.762 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: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -533.924551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.924551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.729533 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.094 local terms energy: -135.471841 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -521.218612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.218612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.749976 (E_RNA) where: Base-Base interactions energy: -398.836 where: short stacking energy: -149.186 Base-Backbone interact. energy: -0.702 local terms energy: -123.211958 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -465.482654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.482654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.157017 (E_RNA) where: Base-Base interactions energy: -341.828 where: short stacking energy: -121.740 Base-Backbone interact. energy: -1.162 local terms energy: -126.166698 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 3.674 (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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -471.470202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.470202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.548713 (E_RNA) where: Base-Base interactions energy: -353.469 where: short stacking energy: -140.615 Base-Backbone interact. energy: -1.576 local terms energy: -124.503483 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -37.013 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: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -452.261266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.261266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.781678 (E_RNA) where: Base-Base interactions energy: -348.277 where: short stacking energy: -130.381 Base-Backbone interact. energy: -0.557 local terms energy: -106.947912 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -33.016 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -423.620570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.620570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.503861 (E_RNA) where: Base-Base interactions energy: -319.879 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.981 local terms energy: -115.644161 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 12.883 (S_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: 16 Temperature: 1.350000 Total energy: -385.211265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.211265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.233592 (E_RNA) where: Base-Base interactions energy: -293.614 where: short stacking energy: -101.177 Base-Backbone interact. energy: -1.001 local terms energy: -104.618592 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 14.022 (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: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -539.101663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.101663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.593404 (E_RNA) where: Base-Base interactions energy: -390.140 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.542 local terms energy: -151.911848 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -553.371266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.371266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.308804 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.713 local terms energy: -157.148263 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -44.644 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -497.631480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.631480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.289431 (E_RNA) where: Base-Base interactions energy: -364.957 where: short stacking energy: -125.260 Base-Backbone interact. energy: -0.001 local terms energy: -140.330570 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 7.658 (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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -544.621508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.621508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.176209 (E_RNA) where: Base-Base interactions energy: -406.757 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.157 local terms energy: -138.262494 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -41.890 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: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -527.880890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.880890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.382641 (E_RNA) where: Base-Base interactions energy: -386.221 where: short stacking energy: -148.107 Base-Backbone interact. energy: -0.182 local terms energy: -145.199591 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 3.502 (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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -473.717510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.717510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.639835 (E_RNA) where: Base-Base interactions energy: -354.464 where: short stacking energy: -138.172 Base-Backbone interact. energy: -0.436 local terms energy: -122.740054 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -38.477 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -458.833259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.833259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.428546 (E_RNA) where: Base-Base interactions energy: -339.154 where: short stacking energy: -129.015 Base-Backbone interact. energy: -0.103 local terms energy: -126.171928 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -468.603655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.603655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.518307 (E_RNA) where: Base-Base interactions energy: -354.191 where: short stacking energy: -135.876 Base-Backbone interact. energy: -0.300 local terms energy: -123.026876 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -405.022479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.022479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.982210 (E_RNA) where: Base-Base interactions energy: -297.189 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.494 local terms energy: -120.299626 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 12.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -370.241555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.241555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.912119 (E_RNA) where: Base-Base interactions energy: -273.943 where: short stacking energy: -89.114 Base-Backbone interact. energy: -1.246 local terms energy: -108.722255 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 13.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -559.265343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.399665 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.336 local terms energy: -147.892507 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -43.388 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: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -547.142028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.142028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.591071 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.427 local terms energy: -148.382028 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -551.180548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.180548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290756 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.038 local terms energy: -150.567371 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 3.110 (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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -496.372466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.372466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.041756 (E_RNA) where: Base-Base interactions energy: -362.178 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.007 local terms energy: -139.857308 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 5.669 (S_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: 18 Temperature: 1.100000 Total energy: -536.287466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.287466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.004095 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.206 local terms energy: -145.614595 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -486.953027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.953027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.317667 (E_RNA) where: Base-Base interactions energy: -367.966 where: short stacking energy: -138.349 Base-Backbone interact. energy: -0.164 local terms energy: -124.186864 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -477.047792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.047792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.073629 (E_RNA) where: Base-Base interactions energy: -362.638 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.125 local terms energy: -119.310430 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -446.110950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.110950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.175523 (E_RNA) where: Base-Base interactions energy: -330.400 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.989 local terms energy: -122.786478 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 8.065 (S_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: 18 Temperature: 1.300000 Total energy: -427.927543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.927543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.599534 (E_RNA) where: Base-Base interactions energy: -325.917 where: short stacking energy: -118.818 Base-Backbone interact. energy: 0.262 local terms energy: -109.943920 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -373.838420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.838420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.443641 (E_RNA) where: Base-Base interactions energy: -281.486 where: short stacking energy: -101.059 Base-Backbone interact. energy: -0.747 local terms energy: -113.210026 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 21.605 (S_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: 19 Temperature: 0.900000 Total energy: -563.558573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.558573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.358100 (E_RNA) where: Base-Base interactions energy: -400.734 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.823 local terms energy: -167.019934 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -570.895359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.895359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951023 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.070 local terms energy: -149.266904 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 3.056 (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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -561.359423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664569 (E_RNA) where: Base-Base interactions energy: -411.070 where: short stacking energy: -154.757 Base-Backbone interact. energy: -0.490 local terms energy: -150.104675 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -539.040814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.040814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.537911 (E_RNA) where: Base-Base interactions energy: -397.796 where: short stacking energy: -143.161 Base-Backbone interact. energy: -0.261 local terms energy: -141.480389 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -41.719 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: 19 Temperature: 1.100000 Total energy: -505.284397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.284397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.878451 (E_RNA) where: Base-Base interactions energy: -374.645 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.074 local terms energy: -135.159643 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 4.594 (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: 19 Temperature: 1.150000 Total energy: -480.963289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.963289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.704994 (E_RNA) where: Base-Base interactions energy: -366.941 where: short stacking energy: -131.641 Base-Backbone interact. energy: -0.020 local terms energy: -115.744057 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -36.076 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: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -472.661353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.661353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.879112 (E_RNA) where: Base-Base interactions energy: -366.651 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.329 local terms energy: -113.899443 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -446.431457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.431457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.595021 (E_RNA) where: Base-Base interactions energy: -335.949 where: short stacking energy: -123.297 Base-Backbone interact. energy: -0.168 local terms energy: -116.477997 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -440.298214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.298214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.076536 (E_RNA) where: Base-Base interactions energy: -328.577 where: short stacking energy: -123.647 Base-Backbone interact. energy: -0.698 local terms energy: -116.801404 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -388.381231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.381231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.978019 (E_RNA) where: Base-Base interactions energy: -290.723 where: short stacking energy: -109.552 Base-Backbone interact. energy: -1.170 local terms energy: -113.085465 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 16.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -580.010442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.010442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959831 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.023 local terms energy: -157.509380 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 2.949 (S_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: 20 Temperature: 0.950000 Total energy: -555.084745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.084745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.915087 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -150.154 Base-Backbone interact. energy: 1.802 local terms energy: -143.532050 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -542.239935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.239935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.745623 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.557 local terms energy: -148.012835 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -574.175806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.549666 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.260 local terms energy: -157.049268 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -522.046272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.046272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.852258 (E_RNA) where: Base-Base interactions energy: -382.216 where: short stacking energy: -142.808 Base-Backbone interact. energy: -0.016 local terms energy: -141.619711 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -488.402925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.402925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.463460 (E_RNA) where: Base-Base interactions energy: -369.240 where: short stacking energy: -137.268 Base-Backbone interact. energy: -0.378 local terms energy: -124.844967 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -470.812842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.812842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.398949 (E_RNA) where: Base-Base interactions energy: -346.780 where: short stacking energy: -126.374 Base-Backbone interact. energy: -1.460 local terms energy: -126.159311 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -425.980276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.980276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.662061 (E_RNA) where: Base-Base interactions energy: -318.532 where: short stacking energy: -115.428 Base-Backbone interact. energy: -1.316 local terms energy: -114.814469 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -450.296058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.296058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.869671 (E_RNA) where: Base-Base interactions energy: -330.742 where: short stacking energy: -129.877 Base-Backbone interact. energy: 9.148 local terms energy: -132.276041 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 3.574 (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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -380.559960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.559960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.055000 (E_RNA) where: Base-Base interactions energy: -292.012 where: short stacking energy: -108.451 Base-Backbone interact. energy: 2.165 local terms energy: -109.208515 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 18.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -571.424204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.424204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.120719 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.075 local terms energy: -155.423652 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -42.445 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -553.461450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.461450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.342170 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.222 local terms energy: -150.004022 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -547.581270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.581270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.191359 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.108 local terms energy: -148.701662 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -41.273 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -538.202865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.202865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.097052 (E_RNA) where: Base-Base interactions energy: -396.556 where: short stacking energy: -151.601 Base-Backbone interact. energy: -0.817 local terms energy: -142.724172 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -41.334 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: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -565.434644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.434644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.696641 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.453 local terms energy: -147.309851 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -493.362509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.362509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.637573 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -139.901 Base-Backbone interact. energy: -0.977 local terms energy: -124.738609 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -498.358723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.358723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.684340 (E_RNA) where: Base-Base interactions energy: -372.504 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.152 local terms energy: -129.028366 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -453.488937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.488937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.776096 (E_RNA) where: Base-Base interactions energy: -336.433 where: short stacking energy: -133.238 Base-Backbone interact. energy: 0.745 local terms energy: -124.088017 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -538.876912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.876912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.378012 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.499 local terms energy: -139.510425 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -409.239257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.239257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.724306 (E_RNA) where: Base-Base interactions energy: -308.015 where: short stacking energy: -115.387 Base-Backbone interact. energy: -1.320 local terms energy: -108.389069 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 8.485 (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: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -554.526124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.526124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505407 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -156.259 Base-Backbone interact. energy: -1.280 local terms energy: -161.048280 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -43.015 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: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -571.400082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.400082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175276 (E_RNA) where: Base-Base interactions energy: -421.773 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.250 local terms energy: -152.153198 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -554.818701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.818701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.971497 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.275 local terms energy: -144.714045 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -540.642436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.642436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.609176 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.063 local terms energy: -141.214527 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 2.967 (S_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: 22 Temperature: 1.100000 Total energy: -557.559476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.559476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.472529 (E_RNA) where: Base-Base interactions energy: -419.782 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.529 local terms energy: -138.407007 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -487.180855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.180855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.087128 (E_RNA) where: Base-Base interactions energy: -366.230 where: short stacking energy: -137.754 Base-Backbone interact. energy: -1.638 local terms energy: -125.219804 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 5.906 (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: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -490.274941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.274941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.373784 (E_RNA) where: Base-Base interactions energy: -361.911 where: short stacking energy: -129.089 Base-Backbone interact. energy: -0.476 local terms energy: -128.987379 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -439.155807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.155807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.007597 (E_RNA) where: Base-Base interactions energy: -324.317 where: short stacking energy: -127.232 Base-Backbone interact. energy: -0.328 local terms energy: -126.362474 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 11.852 (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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -524.659745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.659745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.397476 (E_RNA) where: Base-Base interactions energy: -383.426 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.449 local terms energy: -141.523272 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -453.058104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.058104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.083506 (E_RNA) where: Base-Base interactions energy: -329.236 where: short stacking energy: -129.423 Base-Backbone interact. energy: -1.433 local terms energy: -129.414044 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -564.783574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.455212 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.722 local terms energy: -155.334781 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -41.738 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: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -577.367483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.682684 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.251 local terms energy: -150.903008 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -557.243031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.243031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.304031 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.209 local terms energy: -146.337466 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -41.315 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -546.401030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.401030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407545 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.146 local terms energy: -144.366077 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -39.321 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -551.969235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.969235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.306895 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.345 local terms energy: -135.639422 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -493.814546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.814546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.271749 (E_RNA) where: Base-Base interactions energy: -357.573 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.318 local terms energy: -141.381182 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -495.641791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.641791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.394573 (E_RNA) where: Base-Base interactions energy: -364.843 where: short stacking energy: -135.924 Base-Backbone interact. energy: -0.449 local terms energy: -134.102436 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 3.753 (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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -544.758127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.758127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.481477 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -146.662 Base-Backbone interact. energy: -0.663 local terms energy: -148.351769 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -402.924462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.924462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.209719 (E_RNA) where: Base-Base interactions energy: -308.953 where: short stacking energy: -121.231 Base-Backbone interact. energy: 0.026 local terms energy: -104.282536 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 10.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -456.735565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.735565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.116806 (E_RNA) where: Base-Base interactions energy: -330.457 where: short stacking energy: -120.950 Base-Backbone interact. energy: -0.123 local terms energy: -132.536869 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -582.932273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.932273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.237083 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.614 local terms energy: -153.720362 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -565.721378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.721378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276968 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.459 local terms energy: -156.580615 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -558.517340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.517340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.113570 (E_RNA) where: Base-Base interactions energy: -407.187 where: short stacking energy: -148.474 Base-Backbone interact. energy: 0.269 local terms energy: -158.195950 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 6.596 (S_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: 24 Temperature: 1.050000 Total energy: -540.152829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.152829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.955133 (E_RNA) where: Base-Base interactions energy: -406.385 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.200 local terms energy: -136.370016 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 2.802 (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: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -504.815422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.815422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.239807 (E_RNA) where: Base-Base interactions energy: -368.111 where: short stacking energy: -133.458 Base-Backbone interact. energy: -0.890 local terms energy: -140.238724 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -559.938661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.938661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517376 (E_RNA) where: Base-Base interactions energy: -405.290 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.251 local terms energy: -154.976739 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -553.584434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.806045 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.289 local terms energy: -135.669033 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -479.254051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.254051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.251130 (E_RNA) where: Base-Base interactions energy: -359.382 where: short stacking energy: -131.841 Base-Backbone interact. energy: -0.174 local terms energy: -124.695581 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -36.651 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: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -475.121439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.121439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.035250 (E_RNA) where: Base-Base interactions energy: -357.584 where: short stacking energy: -131.785 Base-Backbone interact. energy: -0.007 local terms energy: -119.444385 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -399.467939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.467939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.191702 (E_RNA) where: Base-Base interactions energy: -289.548 where: short stacking energy: -109.298 Base-Backbone interact. energy: 1.042 local terms energy: -119.686000 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -598.234506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.234506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.268918 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.252 local terms energy: -164.104491 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -566.301881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.745946 (E_RNA) where: Base-Base interactions energy: -419.750 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.053 local terms energy: -151.942773 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -553.772553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.772553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.499063 (E_RNA) where: Base-Base interactions energy: -405.350 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.781 local terms energy: -150.334251 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -553.366643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.366643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.833255 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -145.740 Base-Backbone interact. energy: -0.224 local terms energy: -139.500948 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -506.428423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.428423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.585993 (E_RNA) where: Base-Base interactions energy: -373.181 where: short stacking energy: -141.532 Base-Backbone interact. energy: -1.085 local terms energy: -137.320667 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -560.856123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.856123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.286999 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -145.346 Base-Backbone interact. energy: -0.521 local terms energy: -154.997000 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -43.363 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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -553.698424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.698424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.257070 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.004 local terms energy: -142.983483 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -490.211488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.211488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.114326 (E_RNA) where: Base-Base interactions energy: -359.339 where: short stacking energy: -133.684 Base-Backbone interact. energy: 0.566 local terms energy: -135.342075 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -478.781766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.781766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.557251 (E_RNA) where: Base-Base interactions energy: -366.183 where: short stacking energy: -141.189 Base-Backbone interact. energy: -1.824 local terms energy: -114.549879 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -392.315185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.315185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.785842 (E_RNA) where: Base-Base interactions energy: -290.171 where: short stacking energy: -115.001 Base-Backbone interact. energy: -0.112 local terms energy: -112.501971 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 10.471 (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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -593.825876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.825876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.160048 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -165.971 Base-Backbone interact. energy: 0.181 local terms energy: -159.057527 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -581.756755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.443908 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.000 local terms energy: -159.400597 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.356 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -560.701510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.701510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.867052 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.265 local terms energy: -140.543826 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -538.643848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.643848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.740787 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -151.857 Base-Backbone interact. energy: 3.433 local terms energy: -143.869753 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -41.823 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: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -560.241992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.241992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.591136 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.278 local terms energy: -146.833916 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -506.298312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.298312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.262627 (E_RNA) where: Base-Base interactions energy: -382.361 where: short stacking energy: -144.094 Base-Backbone interact. energy: -2.329 local terms energy: -125.573516 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 3.964 (S_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: 26 Temperature: 1.200000 Total energy: -485.053248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.053248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.287393 (E_RNA) where: Base-Base interactions energy: -351.279 where: short stacking energy: -133.767 Base-Backbone interact. energy: -2.089 local terms energy: -137.919467 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -535.198833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.198833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.711101 (E_RNA) where: Base-Base interactions energy: -409.673 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.006 local terms energy: -126.757128 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -465.736234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.736234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.022767 (E_RNA) where: Base-Base interactions energy: -341.576 where: short stacking energy: -127.119 Base-Backbone interact. energy: 0.520 local terms energy: -133.967251 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 9.287 (S_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: 26 Temperature: 1.350000 Total energy: -409.066405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.066405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.696885 (E_RNA) where: Base-Base interactions energy: -314.239 where: short stacking energy: -110.993 Base-Backbone interact. energy: -0.540 local terms energy: -99.917405 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -27.102 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: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -590.749940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.749940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.845969 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.691 local terms energy: -160.672790 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -601.340176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.340176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808786 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.212 local terms energy: -167.302667 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -555.228549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.228549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.349810 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.188 local terms energy: -149.443732 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -43.237 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -563.302683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.302683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.822342 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -156.109 Base-Backbone interact. energy: 0.134 local terms energy: -145.259889 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -536.839306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.839306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.470019 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.864 local terms energy: -134.847378 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -42.264 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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -505.833854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.833854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.318548 (E_RNA) where: Base-Base interactions energy: -385.487 where: short stacking energy: -147.641 Base-Backbone interact. energy: -0.655 local terms energy: -123.176826 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 3.485 (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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -497.954914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.954914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.955385 (E_RNA) where: Base-Base interactions energy: -363.011 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.144 local terms energy: -140.800356 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -542.260302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.260302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.419441 (E_RNA) where: Base-Base interactions energy: -406.083 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.139 local terms energy: -136.197572 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -460.386463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.386463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.810190 (E_RNA) where: Base-Base interactions energy: -341.814 where: short stacking energy: -134.194 Base-Backbone interact. energy: -0.685 local terms energy: -131.311119 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 13.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -423.704018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.704018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.375303 (E_RNA) where: Base-Base interactions energy: -317.880 where: short stacking energy: -116.632 Base-Backbone interact. energy: 0.965 local terms energy: -112.460599 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -614.730147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.730147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.210974 (E_RNA) where: Base-Base interactions energy: -447.462 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.001 local terms energy: -167.938869 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -575.451308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.451308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.561585 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.335 local terms energy: -155.246375 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -573.055785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.055785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.294356 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.742 local terms energy: -153.482827 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -550.029305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.029305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.520950 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.114 local terms energy: -134.679158 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -538.636528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.636528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.873084 (E_RNA) where: Base-Base interactions energy: -393.667 where: short stacking energy: -144.974 Base-Backbone interact. energy: 0.029 local terms energy: -146.234522 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -42.559 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -494.020759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.020759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.640213 (E_RNA) where: Base-Base interactions energy: -356.318 where: short stacking energy: -134.344 Base-Backbone interact. energy: -1.417 local terms energy: -143.905260 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -549.452993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.452993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.617735 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -149.402 Base-Backbone interact. energy: -0.176 local terms energy: -139.677750 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -491.573315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.573315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.386286 (E_RNA) where: Base-Base interactions energy: -359.869 where: short stacking energy: -138.230 Base-Backbone interact. energy: -0.549 local terms energy: -135.968145 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 4.813 (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: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -435.176114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.176114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.789254 (E_RNA) where: Base-Base interactions energy: -323.135 where: short stacking energy: -121.991 Base-Backbone interact. energy: 1.068 local terms energy: -120.722683 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -458.723375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.723375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.079404 (E_RNA) where: Base-Base interactions energy: -347.620 where: short stacking energy: -127.582 Base-Backbone interact. energy: -0.046 local terms energy: -116.413895 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 5.356 (S_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: 29 Temperature: 0.900000 Total energy: -616.314886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.314886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.434458 (E_RNA) where: Base-Base interactions energy: -447.907 where: short stacking energy: -175.009 Base-Backbone interact. energy: -0.077 local terms energy: -168.449836 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -583.081121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.081121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.172980 (E_RNA) where: Base-Base interactions energy: -430.694 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.460 local terms energy: -152.018860 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -576.912999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.912999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441936 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.764 local terms energy: -154.225871 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -44.443 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -562.091985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.091985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981715 (E_RNA) where: Base-Base interactions energy: -411.819 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.285 local terms energy: -152.877698 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -524.121793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.121793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.273420 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.699 local terms energy: -148.818833 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -564.520955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.813760 (E_RNA) where: Base-Base interactions energy: -423.016 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.044 local terms energy: -141.899246 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -490.747261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.747261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.565645 (E_RNA) where: Base-Base interactions energy: -362.801 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.551 local terms energy: -134.213516 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -481.525018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.525018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.913350 (E_RNA) where: Base-Base interactions energy: -360.814 where: short stacking energy: -135.006 Base-Backbone interact. energy: -0.781 local terms energy: -127.318866 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -425.419934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.419934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.397826 (E_RNA) where: Base-Base interactions energy: -323.515 where: short stacking energy: -118.617 Base-Backbone interact. energy: 0.404 local terms energy: -112.287583 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 9.978 (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: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -442.203981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.203981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.061523 (E_RNA) where: Base-Base interactions energy: -328.139 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.934 local terms energy: -115.988831 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -624.426055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.426055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.596817 (E_RNA) where: Base-Base interactions energy: -453.746 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.001 local terms energy: -170.849671 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -590.440797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581377 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -165.026 Base-Backbone interact. energy: 0.271 local terms energy: -151.920116 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -580.739142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.739142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.822845 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.351 local terms energy: -155.780597 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -560.271184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.271184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.605458 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.165 local terms energy: -140.458044 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -574.594866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.145576 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.033 local terms energy: -150.037689 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.591 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -537.922541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.922541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.073945 (E_RNA) where: Base-Base interactions energy: -399.548 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.459 local terms energy: -140.368366 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -519.248281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.248281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.142736 (E_RNA) where: Base-Base interactions energy: -381.400 where: short stacking energy: -141.692 Base-Backbone interact. energy: -1.256 local terms energy: -139.485979 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -485.654190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.654190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.453051 (E_RNA) where: Base-Base interactions energy: -365.363 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.561 local terms energy: -122.528693 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -477.203348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.203348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.410847 (E_RNA) where: Base-Base interactions energy: -361.004 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.841 local terms energy: -120.566540 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -401.284949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.284949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.163738 (E_RNA) where: Base-Base interactions energy: -301.784 where: short stacking energy: -107.476 Base-Backbone interact. energy: -0.939 local terms energy: -104.440748 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -613.577341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.577341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.876821 (E_RNA) where: Base-Base interactions energy: -444.071 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.001 local terms energy: -169.805064 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -572.038837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.038837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309992 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -157.330 Base-Backbone interact. energy: -1.112 local terms energy: -148.171086 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -577.519328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.519328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.884103 (E_RNA) where: Base-Base interactions energy: -426.101 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.254 local terms energy: -151.622884 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -595.337749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.337749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.655476 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.016 local terms energy: -162.286108 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -551.887892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.887892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.574156 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.138 local terms energy: -145.336485 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -523.881885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.881885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.877361 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.184 local terms energy: -126.559325 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 5.995 (S_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: -531.287529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.287529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.205197 (E_RNA) where: Base-Base interactions energy: -399.071 where: short stacking energy: -145.398 Base-Backbone interact. energy: 1.629 local terms energy: -135.088950 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -497.207969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.207969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.856563 (E_RNA) where: Base-Base interactions energy: -375.152 where: short stacking energy: -141.479 Base-Backbone interact. energy: 2.063 local terms energy: -127.767726 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -463.448910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.448910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.323546 (E_RNA) where: Base-Base interactions energy: -349.622 where: short stacking energy: -138.019 Base-Backbone interact. energy: 0.550 local terms energy: -122.251374 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -411.587560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.587560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.486398 (E_RNA) where: Base-Base interactions energy: -302.268 where: short stacking energy: -115.454 Base-Backbone interact. energy: 1.922 local terms energy: -118.140294 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -613.946544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.946544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.343900 (E_RNA) where: Base-Base interactions energy: -450.315 where: short stacking energy: -175.467 Base-Backbone interact. energy: -0.290 local terms energy: -163.738793 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -48.686 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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -588.468067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.468067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779453 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.608 local terms energy: -161.197219 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -593.910534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259409 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.493 local terms energy: -162.254521 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -568.176525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.584168 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.559 local terms energy: -146.986234 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -553.789131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.789131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.108554 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.078 local terms energy: -141.104921 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -528.998716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.998716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.596984 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.579 local terms energy: -124.592168 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -494.534298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.534298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.351280 (E_RNA) where: Base-Base interactions energy: -358.548 where: short stacking energy: -130.434 Base-Backbone interact. energy: -1.518 local terms energy: -139.285203 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -520.262945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.262945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.389325 (E_RNA) where: Base-Base interactions energy: -388.240 where: short stacking energy: -142.349 Base-Backbone interact. energy: 1.807 local terms energy: -135.956708 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -463.937185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.937185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.911167 (E_RNA) where: Base-Base interactions energy: -351.920 where: short stacking energy: -130.722 Base-Backbone interact. energy: -0.595 local terms energy: -117.396893 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 5.974 (S_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: 32 Temperature: 1.350000 Total energy: -378.858005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.858005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.346585 (E_RNA) where: Base-Base interactions energy: -292.277 where: short stacking energy: -106.000 Base-Backbone interact. energy: -0.877 local terms energy: -101.453192 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 15.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -606.737407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.737407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.845348 (E_RNA) where: Base-Base interactions energy: -443.887 where: short stacking energy: -173.909 Base-Backbone interact. energy: -0.128 local terms energy: -163.574338 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -599.806686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.165781 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.012 local terms energy: -162.213727 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.914 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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -566.633224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.633224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.922057 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.529 local terms energy: -149.748195 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -567.853914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.853914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.022127 (E_RNA) where: Base-Base interactions energy: -419.358 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.289 local terms energy: -149.508812 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -566.726583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.726583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.103854 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.695 local terms energy: -154.896007 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -543.397824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.397824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.773441 (E_RNA) where: Base-Base interactions energy: -402.375 where: short stacking energy: -152.131 Base-Backbone interact. energy: -0.572 local terms energy: -140.826345 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -506.084039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.084039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.312090 (E_RNA) where: Base-Base interactions energy: -366.573 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.942 local terms energy: -143.796877 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -523.042735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.042735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.980667 (E_RNA) where: Base-Base interactions energy: -387.912 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.113 local terms energy: -137.954903 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -470.393214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.393214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.362052 (E_RNA) where: Base-Base interactions energy: -350.248 where: short stacking energy: -132.351 Base-Backbone interact. energy: 1.854 local terms energy: -127.968085 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 5.969 (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: 33 Temperature: 1.350000 Total energy: -400.506700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.506700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.199910 (E_RNA) where: Base-Base interactions energy: -286.998 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.602 local terms energy: -121.091549 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -612.602623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.602623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.845609 (E_RNA) where: Base-Base interactions energy: -445.789 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.001 local terms energy: -167.055529 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -598.038444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.038444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.344278 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.041 local terms energy: -165.141927 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -581.995226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.210888 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.537 local terms energy: -148.973442 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -557.117751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.117751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.404590 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.476 local terms energy: -142.996189 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -45.127 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: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -562.186528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.186528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608186 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.197 local terms energy: -148.646136 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -540.448363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.448363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.847518 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -151.740 Base-Backbone interact. energy: 0.893 local terms energy: -129.232643 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -519.642661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.642661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.308456 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -142.699 Base-Backbone interact. energy: -0.894 local terms energy: -141.293754 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 4.666 (S_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: -501.980275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.980275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.366664 (E_RNA) where: Base-Base interactions energy: -362.900 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.256 local terms energy: -143.211168 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 4.386 (S_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: 34 Temperature: 1.300000 Total energy: -453.092189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.092189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.252281 (E_RNA) where: Base-Base interactions energy: -341.207 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.457 local terms energy: -113.588844 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -401.224941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.224941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.557771 (E_RNA) where: Base-Base interactions energy: -291.259 where: short stacking energy: -109.081 Base-Backbone interact. energy: 1.151 local terms energy: -123.483196 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 12.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -608.248461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.248461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.554258 (E_RNA) where: Base-Base interactions energy: -447.205 where: short stacking energy: -173.183 Base-Backbone interact. energy: -0.157 local terms energy: -161.192999 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -593.101236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.101236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.277208 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.003 local terms energy: -160.255208 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -578.806455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.806455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375901 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.491 local terms energy: -157.732546 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -575.562832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.562832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.801637 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.303 local terms energy: -152.827765 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -562.615904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.615904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.986161 (E_RNA) where: Base-Base interactions energy: -410.271 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.661 local terms energy: -154.184863 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -515.739546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.739546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.481933 (E_RNA) where: Base-Base interactions energy: -384.103 where: short stacking energy: -141.126 Base-Backbone interact. energy: 1.369 local terms energy: -136.748160 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -542.073885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.073885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.491512 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -149.683 Base-Backbone interact. energy: -0.506 local terms energy: -135.655088 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -43.071 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -468.478275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.478275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.777928 (E_RNA) where: Base-Base interactions energy: -350.279 where: short stacking energy: -126.072 Base-Backbone interact. energy: -0.402 local terms energy: -121.096783 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -500.206298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.206298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.184513 (E_RNA) where: Base-Base interactions energy: -378.986 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.222 local terms energy: -121.976458 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -44.241 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: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -396.738772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.738772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.710479 (E_RNA) where: Base-Base interactions energy: -292.876 where: short stacking energy: -105.966 Base-Backbone interact. energy: 1.382 local terms energy: -110.217374 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 4.972 (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: 36 Temperature: 0.900000 Total energy: -616.139731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.139731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.361937 (E_RNA) where: Base-Base interactions energy: -453.044 where: short stacking energy: -174.458 Base-Backbone interact. energy: -0.000 local terms energy: -163.318126 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -597.257318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.377214 (E_RNA) where: Base-Base interactions energy: -439.507 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.005 local terms energy: -157.865527 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -581.864541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.864541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.173270 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -163.449 Base-Backbone interact. energy: -1.022 local terms energy: -156.939199 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -578.553450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.553450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637799 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -157.045 Base-Backbone interact. energy: -1.031 local terms energy: -150.870008 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -43.664 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -562.320726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.320726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756970 (E_RNA) where: Base-Base interactions energy: -417.587 where: short stacking energy: -151.757 Base-Backbone interact. energy: 2.482 local terms energy: -147.651726 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -523.387476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.387476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.600149 (E_RNA) where: Base-Base interactions energy: -389.898 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.282 local terms energy: -136.420142 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -44.498 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: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -545.506727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.506727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.047168 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -150.903 Base-Backbone interact. energy: -1.534 local terms energy: -134.507060 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -43.838 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: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -470.914130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.914130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.225293 (E_RNA) where: Base-Base interactions energy: -343.453 where: short stacking energy: -127.800 Base-Backbone interact. energy: -0.394 local terms energy: -132.378697 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 5.311 (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: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -518.659599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.659599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.740205 (E_RNA) where: Base-Base interactions energy: -386.437 where: short stacking energy: -138.835 Base-Backbone interact. energy: -0.368 local terms energy: -132.934764 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -42.567 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: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -382.939101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.939101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.037982 (E_RNA) where: Base-Base interactions energy: -285.017 where: short stacking energy: -103.877 Base-Backbone interact. energy: 3.820 local terms energy: -110.841050 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -610.762111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.762111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.922683 (E_RNA) where: Base-Base interactions energy: -446.598 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.002 local terms energy: -164.323253 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -587.294945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.294945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.508470 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.160 local terms energy: -160.668524 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.214 (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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -593.337599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554069 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.171 local terms energy: -155.944139 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -555.563221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.563221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.762680 (E_RNA) where: Base-Base interactions energy: -406.366 where: short stacking energy: -146.408 Base-Backbone interact. energy: 1.250 local terms energy: -150.646623 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -568.745152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.098391 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.441 local terms energy: -158.916549 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -547.816503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.816503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.310317 (E_RNA) where: Base-Base interactions energy: -406.447 where: short stacking energy: -149.093 Base-Backbone interact. energy: 0.715 local terms energy: -142.577747 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -44.964 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: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -535.164617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.164617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.278009 (E_RNA) where: Base-Base interactions energy: -384.785 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.788 local terms energy: -149.705302 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -521.032646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.032646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.599687 (E_RNA) where: Base-Base interactions energy: -400.669 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.131 local terms energy: -121.540677 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -474.626422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.626422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.606300 (E_RNA) where: Base-Base interactions energy: -343.467 where: short stacking energy: -133.201 Base-Backbone interact. energy: -1.205 local terms energy: -135.934155 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -362.520045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.520045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.682494 (E_RNA) where: Base-Base interactions energy: -271.067 where: short stacking energy: -91.239 Base-Backbone interact. energy: -0.358 local terms energy: -97.707864 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -609.957158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.957158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.066153 (E_RNA) where: Base-Base interactions energy: -440.843 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.156 local terms energy: -169.357885 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -589.495562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640125 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.218 local terms energy: -158.226698 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -596.859144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933385 (E_RNA) where: Base-Base interactions energy: -432.348 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.017 local terms energy: -164.567816 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -558.075542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.075542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.273343 (E_RNA) where: Base-Base interactions energy: -420.076 where: short stacking energy: -160.297 Base-Backbone interact. energy: 0.470 local terms energy: -140.039955 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -553.708085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.708085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.887495 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.884 local terms energy: -152.098324 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -561.099894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.636442 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -154.551 Base-Backbone interact. energy: -1.238 local terms energy: -146.585953 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -45.657 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: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -527.682362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.682362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.234430 (E_RNA) where: Base-Base interactions energy: -389.774 where: short stacking energy: -153.993 Base-Backbone interact. energy: 1.516 local terms energy: -139.975702 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -543.634088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.634088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.903271 (E_RNA) where: Base-Base interactions energy: -411.813 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.357 local terms energy: -132.064315 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -484.680889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.680889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.569963 (E_RNA) where: Base-Base interactions energy: -365.293 where: short stacking energy: -139.896 Base-Backbone interact. energy: -0.831 local terms energy: -125.445972 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -394.104018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.104018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.253621 (E_RNA) where: Base-Base interactions energy: -290.983 where: short stacking energy: -110.817 Base-Backbone interact. energy: -1.021 local terms energy: -107.249591 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -606.685577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.685577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.878534 (E_RNA) where: Base-Base interactions energy: -451.698 where: short stacking energy: -175.553 Base-Backbone interact. energy: -0.001 local terms energy: -155.776829 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -599.254558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.549965 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -171.778 Base-Backbone interact. energy: 0.268 local terms energy: -164.563234 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.416 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -580.191806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.191806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.423015 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.082 local terms energy: -152.842517 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -574.221909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.649550 (E_RNA) where: Base-Base interactions energy: -427.100 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.714 local terms energy: -148.514536 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -552.598848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.598848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.998298 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -150.893 Base-Backbone interact. energy: -1.255 local terms energy: -140.732636 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -558.462378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.462378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.556753 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.518 local terms energy: -147.765926 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -542.070393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.070393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.330310 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.424 local terms energy: -144.894719 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -45.069 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -561.099641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.010423 (E_RNA) where: Base-Base interactions energy: -409.848 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.459 local terms energy: -151.703628 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -45.196 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: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -462.747906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.747906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.208160 (E_RNA) where: Base-Base interactions energy: -342.869 where: short stacking energy: -125.720 Base-Backbone interact. energy: -0.720 local terms energy: -126.619704 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 7.460 (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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -382.523093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.523093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.981293 (E_RNA) where: Base-Base interactions energy: -273.795 where: short stacking energy: -106.146 Base-Backbone interact. energy: 1.842 local terms energy: -119.028247 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 8.458 (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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -603.884498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.884498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259366 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.000 local terms energy: -166.196815 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -608.404348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.404348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.668646 (E_RNA) where: Base-Base interactions energy: -445.451 where: short stacking energy: -172.322 Base-Backbone interact. energy: 0.182 local terms energy: -163.399754 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -52.328 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: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -571.813002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.813002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.046800 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.780 local terms energy: -146.957376 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -574.217043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.280846 (E_RNA) where: Base-Base interactions energy: -418.962 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.254 local terms energy: -155.064040 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -557.554921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.554921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.413854 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -155.414 Base-Backbone interact. energy: 0.583 local terms energy: -154.995306 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -44.478 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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -568.041274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.041274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.700772 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.189 local terms energy: -147.672935 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -560.459543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.459543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.393187 (E_RNA) where: Base-Base interactions energy: -420.299 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.197 local terms energy: -140.896808 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -44.428 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: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -528.359322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.359322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.659298 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.282 local terms energy: -130.517750 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -455.910701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.910701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.860110 (E_RNA) where: Base-Base interactions energy: -342.740 where: short stacking energy: -127.354 Base-Backbone interact. energy: -0.511 local terms energy: -118.609209 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -373.596379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.596379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.279677 (E_RNA) where: Base-Base interactions energy: -269.200 where: short stacking energy: -108.662 Base-Backbone interact. energy: 3.006 local terms energy: -114.085864 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -610.806355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.806355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.053011 (E_RNA) where: Base-Base interactions energy: -450.578 where: short stacking energy: -175.450 Base-Backbone interact. energy: -0.042 local terms energy: -160.432710 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -573.995661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.995661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341887 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.423 local terms energy: -150.053697 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -607.514860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.514860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.627121 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -166.878 Base-Backbone interact. energy: 0.472 local terms energy: -171.698374 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -568.324325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.663262 (E_RNA) where: Base-Base interactions energy: -421.772 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.290 local terms energy: -146.878014 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -560.029839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.029839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406325 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.316 local terms energy: -151.490811 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -561.302425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.302425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.504355 (E_RNA) where: Base-Base interactions energy: -406.844 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.537 local terms energy: -154.124166 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -552.062002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.062002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152792 (E_RNA) where: Base-Base interactions energy: -397.624 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.455 local terms energy: -155.073630 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -45.308 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: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -540.847610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.847610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858832 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.691 local terms energy: -150.129280 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -47.608 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: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -470.843716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.843716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.021120 (E_RNA) where: Base-Base interactions energy: -346.451 where: short stacking energy: -132.099 Base-Backbone interact. energy: -0.791 local terms energy: -129.779368 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -388.420818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.420818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.685150 (E_RNA) where: Base-Base interactions energy: -293.528 where: short stacking energy: -102.712 Base-Backbone interact. energy: -0.819 local terms energy: -106.337504 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 12.264 (S_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: 42 Temperature: 0.900000 Total energy: -613.843618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.843618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.923284 (E_RNA) where: Base-Base interactions energy: -449.058 where: short stacking energy: -177.019 Base-Backbone interact. energy: -0.002 local terms energy: -164.863742 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -580.659517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.721487 (E_RNA) where: Base-Base interactions energy: -432.286 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.338 local terms energy: -148.258535 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -586.909082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046235 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -160.021 Base-Backbone interact. energy: 1.224 local terms energy: -164.482498 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -576.436824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.728333 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.329 local terms energy: -148.096485 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -579.603074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.603074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.189987 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.152 local terms energy: -153.570901 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -549.237792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.237792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.438119 (E_RNA) where: Base-Base interactions energy: -405.363 where: short stacking energy: -149.016 Base-Backbone interact. energy: 0.846 local terms energy: -144.920958 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -531.373615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.373615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.890831 (E_RNA) where: Base-Base interactions energy: -398.498 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.054 local terms energy: -133.338458 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -47.425 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: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -531.207048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.207048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.441278 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.495 local terms energy: -117.666624 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -480.155590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.155590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.433164 (E_RNA) where: Base-Base interactions energy: -359.979 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.719 local terms energy: -119.735629 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -425.663609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.663609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.290561 (E_RNA) where: Base-Base interactions energy: -311.431 where: short stacking energy: -116.824 Base-Backbone interact. energy: -0.215 local terms energy: -123.644152 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 9.627 (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: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -612.406814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.406814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.615117 (E_RNA) where: Base-Base interactions energy: -450.544 where: short stacking energy: -176.416 Base-Backbone interact. energy: -0.122 local terms energy: -161.949489 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -597.369090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.369090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.655653 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -174.220 Base-Backbone interact. energy: -0.001 local terms energy: -160.783917 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -581.339741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.339741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646376 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.339 local terms energy: -152.073893 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -568.537026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.537026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.661226 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.391 local terms energy: -153.856056 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -555.239393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.239393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.912972 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -158.612 Base-Backbone interact. energy: -1.182 local terms energy: -137.883001 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -550.925293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.925293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.157851 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.862 local terms energy: -143.194461 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -543.421609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.421609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.779538 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.023 local terms energy: -137.456061 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -551.693213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.693213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.907678 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.339 local terms energy: -144.729175 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -507.879651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.879651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.033407 (E_RNA) where: Base-Base interactions energy: -374.641 where: short stacking energy: -134.535 Base-Backbone interact. energy: -0.723 local terms energy: -138.669289 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -413.107687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.107687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.421211 (E_RNA) where: Base-Base interactions energy: -304.426 where: short stacking energy: -117.997 Base-Backbone interact. energy: -0.185 local terms energy: -116.810131 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 8.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -613.857955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.857955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.720676 (E_RNA) where: Base-Base interactions energy: -449.578 where: short stacking energy: -177.302 Base-Backbone interact. energy: -0.002 local terms energy: -165.141188 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -603.146375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.146375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.298254 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.008 local terms energy: -171.969923 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -584.605870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.605870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.228926 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -162.975 Base-Backbone interact. energy: 0.518 local terms energy: -155.178541 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -47.025 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -572.550213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.550213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872957 (E_RNA) where: Base-Base interactions energy: -428.685 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.703 local terms energy: -143.484839 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -44.855 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: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -575.140923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.140923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608152 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.454 local terms energy: -151.125694 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -549.804800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.804800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068618 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.810 local terms energy: -125.767061 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -11.157 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -568.423550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891435 (E_RNA) where: Base-Base interactions energy: -411.759 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.960 local terms energy: -156.171673 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -45.727 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: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -527.119519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.119519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.252219 (E_RNA) where: Base-Base interactions energy: -395.693 where: short stacking energy: -147.600 Base-Backbone interact. energy: -0.203 local terms energy: -132.355949 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -43.454 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: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -521.683503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.683503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.138723 (E_RNA) where: Base-Base interactions energy: -407.067 where: short stacking energy: -155.540 Base-Backbone interact. energy: -1.205 local terms energy: -113.865944 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -418.053934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.053934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.942332 (E_RNA) where: Base-Base interactions energy: -300.063 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.044 local terms energy: -122.834548 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 4.888 (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: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -611.710528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.710528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.019461 (E_RNA) where: Base-Base interactions energy: -451.076 where: short stacking energy: -178.119 Base-Backbone interact. energy: -0.124 local terms energy: -160.879282 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -600.477526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.477526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.718778 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.000 local terms energy: -166.167125 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -579.924446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.924446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.414244 (E_RNA) where: Base-Base interactions energy: -426.666 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.544 local terms energy: -153.204541 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -561.412803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.412803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538312 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -152.186 Base-Backbone interact. energy: 2.845 local terms energy: -147.528721 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -571.644791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.644791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.773621 (E_RNA) where: Base-Base interactions energy: -425.269 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.838 local terms energy: -147.327817 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -554.355105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.355105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833621 (E_RNA) where: Base-Base interactions energy: -416.502 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.264 local terms energy: -138.068138 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -540.982407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.781325 (E_RNA) where: Base-Base interactions energy: -390.743 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.795 local terms energy: -150.243450 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -43.462 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -536.948999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.948999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.355154 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.564 local terms energy: -128.975860 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -514.857451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.857451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.480876 (E_RNA) where: Base-Base interactions energy: -399.955 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.451 local terms energy: -115.075395 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -478.462990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.462990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.246051 (E_RNA) where: Base-Base interactions energy: -357.790 where: short stacking energy: -132.023 Base-Backbone interact. energy: 0.613 local terms energy: -123.069487 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -34.658 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: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -607.211859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.211859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.229097 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.008 local terms energy: -169.545189 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -604.204811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.204811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706700 (E_RNA) where: Base-Base interactions energy: -437.334 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.588 local terms energy: -167.773263 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -576.414870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.414870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.487659 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.311 local terms energy: -154.265003 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -570.609410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.704481 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.477 local terms energy: -148.929873 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -572.875098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.875098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.359355 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.684 local terms energy: -143.841347 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -44.672 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: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -561.479841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.479841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.030322 (E_RNA) where: Base-Base interactions energy: -424.595 where: short stacking energy: -161.556 Base-Backbone interact. energy: 0.118 local terms energy: -138.640097 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -543.445312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.445312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.518006 (E_RNA) where: Base-Base interactions energy: -402.245 where: short stacking energy: -152.678 Base-Backbone interact. energy: -0.365 local terms energy: -140.907650 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -539.791645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.791645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077973 (E_RNA) where: Base-Base interactions energy: -404.652 where: short stacking energy: -149.275 Base-Backbone interact. energy: 0.381 local terms energy: -135.806720 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -501.551754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.551754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.560962 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.021 local terms energy: -118.958450 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -460.188387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.188387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.046245 (E_RNA) where: Base-Base interactions energy: -338.408 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.817 local terms energy: -123.820900 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -609.229715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.229715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.478822 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.001 local terms energy: -172.519024 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -577.136368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.136368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542273 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.703 local terms energy: -146.274417 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -600.502663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.787763 (E_RNA) where: Base-Base interactions energy: -437.870 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.014 local terms energy: -165.750653 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.846 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -567.092118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.092118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.328138 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.826 local terms energy: -144.970334 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -565.016819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.016819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.414324 (E_RNA) where: Base-Base interactions energy: -409.265 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.331 local terms energy: -155.818574 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -553.623851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.623851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.125438 (E_RNA) where: Base-Base interactions energy: -404.264 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.794 local terms energy: -151.258303 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -546.780614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.780614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.429571 (E_RNA) where: Base-Base interactions energy: -399.509 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.309 local terms energy: -147.611402 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -44.250 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: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -520.900283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.900283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.215155 (E_RNA) where: Base-Base interactions energy: -382.661 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.700 local terms energy: -137.854287 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -534.312664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.312664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.602389 (E_RNA) where: Base-Base interactions energy: -402.318 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.503 local terms energy: -132.515112 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -470.334824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.334824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.897386 (E_RNA) where: Base-Base interactions energy: -345.950 where: short stacking energy: -133.359 Base-Backbone interact. energy: 1.230 local terms energy: -132.177509 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -607.800855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.800855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.199730 (E_RNA) where: Base-Base interactions energy: -440.579 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.003 local terms energy: -168.494599 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -578.013900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.013900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.187414 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.578 local terms energy: -148.425955 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -44.637 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: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -584.998504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.998504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070853 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.477 local terms energy: -148.269322 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -579.630143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.630143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.013693 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.021 local terms energy: -154.859439 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -561.530199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.530199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.742015 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.283 local terms energy: -144.443564 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -562.079544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.079544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.182290 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.597 local terms energy: -145.723615 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -534.386626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.386626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.584522 (E_RNA) where: Base-Base interactions energy: -405.302 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.185 local terms energy: -129.097900 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -41.084 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: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -542.560922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.560922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.870574 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.928 local terms energy: -141.402648 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -535.606577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.606577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.508624 (E_RNA) where: Base-Base interactions energy: -398.836 where: short stacking energy: -152.163 Base-Backbone interact. energy: 0.062 local terms energy: -137.734587 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -450.912434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.912434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.353304 (E_RNA) where: Base-Base interactions energy: -331.703 where: short stacking energy: -123.646 Base-Backbone interact. energy: -0.117 local terms energy: -124.533334 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -606.016928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.016928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.106344 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.323 local terms energy: -170.574011 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -587.679490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.679490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.991233 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.423 local terms energy: -155.256844 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -581.534343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.534343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.916566 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.542 local terms energy: -164.553886 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -589.843237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.843237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.894401 (E_RNA) where: Base-Base interactions energy: -445.790 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.001 local terms energy: -146.156720 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -569.248992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.248992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327620 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -155.490 Base-Backbone interact. energy: -1.037 local terms energy: -154.482637 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -561.938993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.156555 (E_RNA) where: Base-Base interactions energy: -412.131 where: short stacking energy: -155.676 Base-Backbone interact. energy: -1.028 local terms energy: -148.997610 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -523.321806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.321806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.695523 (E_RNA) where: Base-Base interactions energy: -395.609 where: short stacking energy: -144.234 Base-Backbone interact. energy: 0.677 local terms energy: -128.763056 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -546.439473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.439473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.220030 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -151.781 Base-Backbone interact. energy: -1.264 local terms energy: -143.636015 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -42.894 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: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -521.712952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.712952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.956837 (E_RNA) where: Base-Base interactions energy: -388.864 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.671 local terms energy: -134.281373 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -484.816624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.816624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.797866 (E_RNA) where: Base-Base interactions energy: -369.174 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.391 local terms energy: -118.233042 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -590.883714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941738 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.654 local terms energy: -153.181397 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -596.319680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.319680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.594028 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -166.731 Base-Backbone interact. energy: 2.038 local terms energy: -161.642609 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -595.655591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.655591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.734487 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.001 local terms energy: -156.932432 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -571.114605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.114605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.577019 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.751 local terms energy: -152.916673 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -569.905588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.905588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.338788 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -158.824 Base-Backbone interact. energy: -1.080 local terms energy: -147.619439 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -47.467 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -559.637633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.637633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.924693 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.652 local terms energy: -140.087551 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -550.319190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.319190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.674779 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -155.206 Base-Backbone interact. energy: 1.632 local terms energy: -140.356963 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -529.505631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.505631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.984962 (E_RNA) where: Base-Base interactions energy: -393.431 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.039 local terms energy: -136.514968 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -39.284 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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -501.793345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.793345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.443455 (E_RNA) where: Base-Base interactions energy: -368.168 where: short stacking energy: -139.219 Base-Backbone interact. energy: -0.334 local terms energy: -134.941064 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -36.251 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: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -518.353437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.353437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.877587 (E_RNA) where: Base-Base interactions energy: -400.020 where: short stacking energy: -142.250 Base-Backbone interact. energy: 2.327 local terms energy: -122.466189 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -587.054827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.054827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.399654 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -165.553 Base-Backbone interact. energy: 0.523 local terms energy: -150.567723 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -43.660 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: 51 Temperature: 0.950000 Total energy: -606.382326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.382326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.642993 (E_RNA) where: Base-Base interactions energy: -450.006 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.002 local terms energy: -157.580591 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -593.094164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.392916 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.004 local terms energy: -162.433340 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -566.991005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.991005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.668653 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.720 local terms energy: -147.452776 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -43.761 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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -572.784814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.784814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.151135 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.106 local terms energy: -149.609497 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -556.474440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.474440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.018149 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -157.817 Base-Backbone interact. energy: -1.311 local terms energy: -142.497413 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -545.777511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.777511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.095197 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -152.399 Base-Backbone interact. energy: 1.230 local terms energy: -129.314482 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -515.954786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.954786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634231 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.190 local terms energy: -119.820534 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -39.733 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: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -505.762651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.762651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.989488 (E_RNA) where: Base-Base interactions energy: -371.555 where: short stacking energy: -131.987 Base-Backbone interact. energy: 0.223 local terms energy: -135.657452 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -526.694566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.694566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.361682 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.324 local terms energy: -129.370562 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -600.756127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.756127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839593 (E_RNA) where: Base-Base interactions energy: -448.349 where: short stacking energy: -170.727 Base-Backbone interact. energy: 0.161 local terms energy: -152.708446 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -585.011036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.533477 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.278 local terms energy: -159.789527 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -46.312 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -569.758481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.758481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.119664 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.226 local terms energy: -147.419660 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -584.264109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.264109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.740594 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.586 local terms energy: -149.586009 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.476 (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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -574.005139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.005139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.621505 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -165.702 Base-Backbone interact. energy: 0.020 local terms energy: -152.883815 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -557.128469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.552064 (E_RNA) where: Base-Base interactions energy: -408.334 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.134 local terms energy: -149.084331 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -43.009 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: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -515.903064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.903064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.850095 (E_RNA) where: Base-Base interactions energy: -382.920 where: short stacking energy: -135.621 Base-Backbone interact. energy: -0.006 local terms energy: -133.923846 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -544.850177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.850177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.031170 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.087 local terms energy: -137.430778 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -47.221 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: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -542.323934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.323934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.506985 (E_RNA) where: Base-Base interactions energy: -407.535 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.408 local terms energy: -134.564377 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -488.757179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.757179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.559256 (E_RNA) where: Base-Base interactions energy: -353.290 where: short stacking energy: -139.169 Base-Backbone interact. energy: -0.692 local terms energy: -137.577065 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -610.437175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.437175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.516160 (E_RNA) where: Base-Base interactions energy: -452.546 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.000 local terms energy: -158.795222 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -573.883912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.012921 (E_RNA) where: Base-Base interactions energy: -423.112 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.461 local terms energy: -150.439861 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -580.878541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.878541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444216 (E_RNA) where: Base-Base interactions energy: -420.851 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.507 local terms energy: -160.086084 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -45.642 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: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -590.793897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.793897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.084987 (E_RNA) where: Base-Base interactions energy: -437.562 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.041 local terms energy: -155.025721 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -565.987813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.987813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.487686 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.298 local terms energy: -150.058292 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -46.935 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: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -523.788078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.788078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.342300 (E_RNA) where: Base-Base interactions energy: -384.259 where: short stacking energy: -134.329 Base-Backbone interact. energy: -0.014 local terms energy: -140.069399 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -549.997713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.997713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.174413 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.541 local terms energy: -147.092739 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -546.599466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.599466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.884629 (E_RNA) where: Base-Base interactions energy: -415.030 where: short stacking energy: -152.174 Base-Backbone interact. energy: -1.385 local terms energy: -130.469595 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -528.530222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.530222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.306439 (E_RNA) where: Base-Base interactions energy: -408.467 where: short stacking energy: -151.219 Base-Backbone interact. energy: 5.025 local terms energy: -125.864139 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -490.742809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.742809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.017756 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -134.065 Base-Backbone interact. energy: 4.389 local terms energy: -116.087176 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -37.166 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -604.840056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.840056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.362887 (E_RNA) where: Base-Base interactions energy: -447.060 where: short stacking energy: -173.215 Base-Backbone interact. energy: -0.001 local terms energy: -159.489251 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -577.759734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.759734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.176749 (E_RNA) where: Base-Base interactions energy: -419.423 where: short stacking energy: -152.224 Base-Backbone interact. energy: -1.730 local terms energy: -157.023424 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -44.116 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -598.134477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.134477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.215437 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.006 local terms energy: -168.857712 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -564.475598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.475598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.791656 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.356 local terms energy: -138.598414 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -577.888510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.888510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.002886 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.797 local terms energy: -151.445983 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -522.502326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.502326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.891878 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.123 local terms energy: -131.761215 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -535.473372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.473372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.911711 (E_RNA) where: Base-Base interactions energy: -395.374 where: short stacking energy: -148.702 Base-Backbone interact. energy: -0.510 local terms energy: -140.027319 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -41.919 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: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -545.349169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.349169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.676412 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.703 local terms energy: -137.898234 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -542.856974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.856974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.046894 (E_RNA) where: Base-Base interactions energy: -413.213 where: short stacking energy: -152.223 Base-Backbone interact. energy: -0.001 local terms energy: -130.832736 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -46.027 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: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -497.601741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.601741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.164173 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -139.131 Base-Backbone interact. energy: -0.423 local terms energy: -125.370706 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -606.877642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.877642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.947540 (E_RNA) where: Base-Base interactions energy: -448.407 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.001 local terms energy: -161.268883 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -607.937982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.937982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.055177 (E_RNA) where: Base-Base interactions energy: -447.397 where: short stacking energy: -166.724 Base-Backbone interact. energy: 1.815 local terms energy: -162.905667 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -575.758122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.758122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.926172 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.289 local terms energy: -162.446572 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -573.206951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.206951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428257 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.378 local terms energy: -145.791837 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -565.173471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.173471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.390435 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.238 local terms energy: -137.040752 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -543.647035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.647035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.960259 (E_RNA) where: Base-Base interactions energy: -406.166 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.251 local terms energy: -137.542857 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -518.622574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.622574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.206754 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -140.126 Base-Backbone interact. energy: 0.522 local terms energy: -139.303763 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -556.228665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.228665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.751177 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.486 local terms energy: -144.862640 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -544.640086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.640086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.723018 (E_RNA) where: Base-Base interactions energy: -394.316 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.177 local terms energy: -151.230355 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.922 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: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -481.335770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.335770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.673371 (E_RNA) where: Base-Base interactions energy: -369.449 where: short stacking energy: -130.547 Base-Backbone interact. energy: 0.004 local terms energy: -115.229165 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -10.018 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 3.338 (S_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: 56 Temperature: 0.900000 Total energy: -606.192961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.192961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.291223 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.041 local terms energy: -164.258123 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -604.086524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.086524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.769647 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.001 local terms energy: -165.100064 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -575.366024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.366024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.550910 (E_RNA) where: Base-Base interactions energy: -427.325 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.220 local terms energy: -148.005880 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -558.170516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.170516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.253944 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.233 local terms energy: -149.095051 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -575.837991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.837991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.072224 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.474 local terms energy: -158.340932 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.184 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -544.719310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.719310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.743712 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.726 local terms energy: -136.803640 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.971 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -560.353380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.353380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.755801 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -159.332 Base-Backbone interact. energy: -1.729 local terms energy: -139.701663 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -515.981544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.981544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.489456 (E_RNA) where: Base-Base interactions energy: -372.534 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.026 local terms energy: -144.929165 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -538.124709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.124709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.744658 (E_RNA) where: Base-Base interactions energy: -400.981 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.298 local terms energy: -137.464847 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -46.520 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -496.068834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.068834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.326189 (E_RNA) where: Base-Base interactions energy: -365.064 where: short stacking energy: -134.340 Base-Backbone interact. energy: 3.202 local terms energy: -135.464211 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -39.821 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: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -606.670242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.670242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.996363 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.010 local terms energy: -169.488417 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -576.591945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.591945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.918837 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.319 local terms energy: -144.564856 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -44.526 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -599.354821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.354821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537068 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.224 local terms energy: -169.101121 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -575.898886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987805 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.314 local terms energy: -144.179172 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -551.719955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.719955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.918858 (E_RNA) where: Base-Base interactions energy: -409.457 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.391 local terms energy: -142.070998 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -540.641940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.641940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.814994 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.040 local terms energy: -143.555954 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -550.998014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.998014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.265942 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.362 local terms energy: -144.996516 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -562.362139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.800224 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.166 local terms energy: -144.930225 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -46.872 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: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -492.613477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.613477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.568471 (E_RNA) where: Base-Base interactions energy: -378.001 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.200 local terms energy: -115.368151 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -37.624 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: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -476.404437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.404437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.750664 (E_RNA) where: Base-Base interactions energy: -365.264 where: short stacking energy: -131.166 Base-Backbone interact. energy: 1.371 local terms energy: -113.857111 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -33.320 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: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -608.245695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.245695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.465013 (E_RNA) where: Base-Base interactions energy: -449.313 where: short stacking energy: -173.169 Base-Backbone interact. energy: -0.004 local terms energy: -159.148170 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -577.263877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.263877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866103 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.264 local terms energy: -151.196674 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -606.578988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.578988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.784731 (E_RNA) where: Base-Base interactions energy: -438.803 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.122 local terms energy: -167.859498 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -51.712 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: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -568.492894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.492894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165141 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.680 local terms energy: -150.163733 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -44.398 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: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -554.795897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.795897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164346 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -150.209 Base-Backbone interact. energy: -0.160 local terms energy: -145.166260 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -45.992 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: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -543.991594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.991594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.276990 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.656 local terms energy: -138.148339 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -42.724 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -571.238698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.238698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.781643 (E_RNA) where: Base-Base interactions energy: -440.465 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.305 local terms energy: -131.012087 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -47.441 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -550.829405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.829405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.158135 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.441 local terms energy: -145.089130 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -516.772426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.772426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.414155 (E_RNA) where: Base-Base interactions energy: -390.135 where: short stacking energy: -143.597 Base-Backbone interact. energy: -0.944 local terms energy: -126.335424 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -460.276760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.276760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.618696 (E_RNA) where: Base-Base interactions energy: -349.540 where: short stacking energy: -128.597 Base-Backbone interact. energy: -0.147 local terms energy: -116.931749 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -600.913280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.913280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.186605 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.003 local terms energy: -158.772743 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -602.540205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.540205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.690000 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.160 local terms energy: -166.029007 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -579.529381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.529381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.730563 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.041 local terms energy: -151.082514 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -579.869312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.080808 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -162.148 Base-Backbone interact. energy: 0.658 local terms energy: -150.796566 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -564.540631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.540631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.750488 (E_RNA) where: Base-Base interactions energy: -421.960 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.691 local terms energy: -142.218698 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -569.390630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865173 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.002 local terms energy: -146.187542 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -46.759 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: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -547.918579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.918579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040629 (E_RNA) where: Base-Base interactions energy: -404.537 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.236 local terms energy: -143.267560 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -546.934926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.934926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.093857 (E_RNA) where: Base-Base interactions energy: -412.210 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.161 local terms energy: -134.723357 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -504.129293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.129293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.455039 (E_RNA) where: Base-Base interactions energy: -386.669 where: short stacking energy: -139.092 Base-Backbone interact. energy: 0.320 local terms energy: -118.106721 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -457.813737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.813737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.080798 (E_RNA) where: Base-Base interactions energy: -344.833 where: short stacking energy: -117.898 Base-Backbone interact. energy: 1.235 local terms energy: -116.483336 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -604.610592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.610592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.679673 (E_RNA) where: Base-Base interactions energy: -448.525 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.001 local terms energy: -164.318255 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -602.436927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.436927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.483585 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.001 local terms energy: -165.057518 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -582.820926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.072664 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.505 local terms energy: -153.611189 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -570.290811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.290811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.562072 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.013 local terms energy: -141.926782 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -567.765683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.271082 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.204 local terms energy: -145.165984 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -559.102927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.102927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288973 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.089 local terms energy: -147.425222 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -46.425 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: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -553.169261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.169261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.443202 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.765 local terms energy: -135.253950 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -543.345066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.345066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.690377 (E_RNA) where: Base-Base interactions energy: -405.283 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.190 local terms energy: -138.217422 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -498.171034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.171034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.568298 (E_RNA) where: Base-Base interactions energy: -373.529 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.220 local terms energy: -125.819699 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -38.853 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: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -445.882945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.882945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.817411 (E_RNA) where: Base-Base interactions energy: -334.408 where: short stacking energy: -117.519 Base-Backbone interact. energy: 5.735 local terms energy: -125.144253 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -33.076 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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -611.146516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.146516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.507857 (E_RNA) where: Base-Base interactions energy: -446.951 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.004 local terms energy: -165.613578 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -593.469198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.469198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900951 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.000 local terms energy: -158.104044 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -569.033418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.303486 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.674 local terms energy: -150.062409 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -585.338328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748784 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.002 local terms energy: -160.189986 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -49.739 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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -571.332776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.332776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.608256 (E_RNA) where: Base-Base interactions energy: -420.882 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.019 local terms energy: -150.707724 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -554.490537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.490537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.034317 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.265 local terms energy: -152.253559 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -43.781 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: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -552.288039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.288039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.240448 (E_RNA) where: Base-Base interactions energy: -422.241 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.053 local terms energy: -131.922553 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -535.082178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.082178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.570407 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.126 local terms energy: -136.995378 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -498.618947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.618947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.519434 (E_RNA) where: Base-Base interactions energy: -375.397 where: short stacking energy: -135.971 Base-Backbone interact. energy: -0.089 local terms energy: -124.033655 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -447.948982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.948982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.662726 (E_RNA) where: Base-Base interactions energy: -335.772 where: short stacking energy: -120.238 Base-Backbone interact. energy: 6.524 local terms energy: -128.415180 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 9.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -612.427665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.427665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.590860 (E_RNA) where: Base-Base interactions energy: -449.168 where: short stacking energy: -176.667 Base-Backbone interact. energy: -0.011 local terms energy: -163.411019 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -595.755294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268395 (E_RNA) where: Base-Base interactions energy: -434.890 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.018 local terms energy: -161.359837 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -593.858311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296852 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.042 local terms energy: -160.749248 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -573.959146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.959146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209794 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.409 local terms energy: -145.287502 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -579.297263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620736 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.133 local terms energy: -150.559081 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -555.251447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.251447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.752156 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.937 local terms energy: -139.603762 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -564.068579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.068579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.641377 (E_RNA) where: Base-Base interactions energy: -413.721 where: short stacking energy: -154.559 Base-Backbone interact. energy: 0.512 local terms energy: -151.432684 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -545.910270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.910270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132390 (E_RNA) where: Base-Base interactions energy: -401.317 where: short stacking energy: -153.007 Base-Backbone interact. energy: 0.523 local terms energy: -146.338167 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -48.957 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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -507.908541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.908541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.908820 (E_RNA) where: Base-Base interactions energy: -388.879 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.116 local terms energy: -119.913393 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -40.340 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: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -473.726117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.726117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.938440 (E_RNA) where: Base-Base interactions energy: -363.512 where: short stacking energy: -129.667 Base-Backbone interact. energy: 0.195 local terms energy: -111.621201 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -602.350888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.350888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.788027 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.005 local terms energy: -161.142735 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.473 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: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -607.295806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.295806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.458613 (E_RNA) where: Base-Base interactions energy: -446.644 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.001 local terms energy: -160.813620 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -602.693369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.693369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.931603 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.322 local terms energy: -166.392398 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -576.796564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956517 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.038 local terms energy: -150.008348 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -572.034075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.034075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634179 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.281 local terms energy: -147.812816 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -558.625186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.243597 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.005 local terms energy: -137.723947 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -552.413222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.413222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.821139 (E_RNA) where: Base-Base interactions energy: -412.405 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.671 local terms energy: -139.984031 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -549.563026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.563026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.675186 (E_RNA) where: Base-Base interactions energy: -416.591 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.178 local terms energy: -133.906411 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -523.636916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.636916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.140235 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -150.086 Base-Backbone interact. energy: 0.015 local terms energy: -126.371533 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -42.284 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: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -461.813202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.813202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.975270 (E_RNA) where: Base-Base interactions energy: -352.289 where: short stacking energy: -125.961 Base-Backbone interact. energy: 0.139 local terms energy: -112.826095 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -611.391315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.391315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.509644 (E_RNA) where: Base-Base interactions energy: -445.272 where: short stacking energy: -175.421 Base-Backbone interact. energy: -0.240 local terms energy: -165.998150 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -594.361403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.361403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.548964 (E_RNA) where: Base-Base interactions energy: -448.098 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.036 local terms energy: -146.723075 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -583.715519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.840799 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.009 local terms energy: -148.682502 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -586.819155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.004674 (E_RNA) where: Base-Base interactions energy: -422.544 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.487 local terms energy: -163.973850 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -561.577104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.883256 (E_RNA) where: Base-Base interactions energy: -414.648 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.301 local terms energy: -146.934476 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -563.743330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.952611 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.048 local terms energy: -146.272862 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -566.255311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.584297 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -157.538 Base-Backbone interact. energy: 1.954 local terms energy: -152.805998 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -537.133743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.133743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.573065 (E_RNA) where: Base-Base interactions energy: -399.124 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.448 local terms energy: -138.000954 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -42.436 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: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -520.996651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.996651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.690518 (E_RNA) where: Base-Base interactions energy: -396.499 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.770 local terms energy: -125.422276 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -41.122 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: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -485.045482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.045482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.149079 (E_RNA) where: Base-Base interactions energy: -353.962 where: short stacking energy: -130.807 Base-Backbone interact. energy: -1.374 local terms energy: -130.813100 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -34.485 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: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -610.564228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.564228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.824928 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.008 local terms energy: -168.943797 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -592.514105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.514105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.722134 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -172.005 Base-Backbone interact. energy: -0.245 local terms energy: -159.814079 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -583.703467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.703467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.929791 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.049 local terms energy: -153.868859 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -594.231073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.231073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.464733 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.002 local terms energy: -158.412732 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -572.350871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.742229 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.281 local terms energy: -153.069701 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -573.856188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.856188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366739 (E_RNA) where: Base-Base interactions energy: -428.278 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.006 local terms energy: -146.083228 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -50.511 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: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -561.701926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.701926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.216804 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.241 local terms energy: -147.308591 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -527.532465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.532465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.997944 (E_RNA) where: Base-Base interactions energy: -406.595 where: short stacking energy: -147.778 Base-Backbone interact. energy: 1.881 local terms energy: -123.283973 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -516.919711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.919711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.327330 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.747 local terms energy: -128.693354 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -476.077460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.077460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.828051 (E_RNA) where: Base-Base interactions energy: -358.026 where: short stacking energy: -126.776 Base-Backbone interact. energy: 0.669 local terms energy: -119.470967 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -38.408 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -603.219876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.219876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.368780 (E_RNA) where: Base-Base interactions energy: -445.047 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.004 local terms energy: -158.317874 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -606.301830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.301830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.778595 (E_RNA) where: Base-Base interactions energy: -449.749 where: short stacking energy: -178.149 Base-Backbone interact. energy: 0.801 local terms energy: -157.830814 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -598.547740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.547740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.061969 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -175.656 Base-Backbone interact. energy: -0.000 local terms energy: -155.698777 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -586.373470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.373470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.029463 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.007 local terms energy: -157.136213 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.184 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: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -576.906391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.200311 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.335 local terms energy: -152.474777 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -560.176867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.176867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.349904 (E_RNA) where: Base-Base interactions energy: -412.916 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.224 local terms energy: -147.210052 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -569.588228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.588228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030892 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.003 local terms energy: -142.000046 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -524.653017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.653017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.583909 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -144.753 Base-Backbone interact. energy: 1.884 local terms energy: -141.102178 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -42.017 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: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -514.874631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.874631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.361881 (E_RNA) where: Base-Base interactions energy: -376.450 where: short stacking energy: -131.730 Base-Backbone interact. energy: -1.047 local terms energy: -138.865523 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -41.784 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -465.053192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.053192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.498210 (E_RNA) where: Base-Base interactions energy: -355.190 where: short stacking energy: -130.089 Base-Backbone interact. energy: -0.145 local terms energy: -115.163621 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 5.445 (S_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: 67 Temperature: 0.900000 Total energy: -604.366662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.574640 (E_RNA) where: Base-Base interactions energy: -453.594 where: short stacking energy: -177.063 Base-Backbone interact. energy: -0.002 local terms energy: -151.337485 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -603.208274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.444205 (E_RNA) where: Base-Base interactions energy: -447.469 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.000 local terms energy: -155.974398 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -591.634688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.898180 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.001 local terms energy: -150.545674 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -581.884601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.884601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049969 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.268 local terms energy: -149.467832 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -580.759546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.367104 (E_RNA) where: Base-Base interactions energy: -426.590 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.007 local terms energy: -154.770693 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.717 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: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -572.513205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.513205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.621395 (E_RNA) where: Base-Base interactions energy: -426.648 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.128 local terms energy: -146.922744 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -562.777942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904182 (E_RNA) where: Base-Base interactions energy: -415.640 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.165 local terms energy: -147.099046 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -515.959086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.959086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.326280 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -144.424 Base-Backbone interact. energy: -1.171 local terms energy: -118.715141 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -502.944869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.944869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.672207 (E_RNA) where: Base-Base interactions energy: -375.805 where: short stacking energy: -141.651 Base-Backbone interact. energy: 2.479 local terms energy: -131.345396 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -35.852 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: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -459.701458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.701458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.962752 (E_RNA) where: Base-Base interactions energy: -350.439 where: short stacking energy: -128.045 Base-Backbone interact. energy: -0.320 local terms energy: -111.203584 where: bonds (distance) C4'-P energy: -4.002 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -617.329699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.329699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.428591 (E_RNA) where: Base-Base interactions energy: -446.584 where: short stacking energy: -177.213 Base-Backbone interact. energy: -0.004 local terms energy: -170.839971 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -604.523787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.523787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203542 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -173.550 Base-Backbone interact. energy: -0.000 local terms energy: -166.348825 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -587.343582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.343582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027772 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.055 local terms energy: -159.924334 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -47.951 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: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -588.426050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577006 (E_RNA) where: Base-Base interactions energy: -428.667 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.577 local terms energy: -159.332384 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -585.493614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.493614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035443 (E_RNA) where: Base-Base interactions energy: -438.063 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.001 local terms energy: -147.971793 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -566.544004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.544004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724936 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.187 local terms energy: -146.976072 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -547.131613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.131613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.358609 (E_RNA) where: Base-Base interactions energy: -414.373 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.159 local terms energy: -132.826430 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -529.095895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.095895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.588655 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.324 local terms energy: -134.684543 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -511.151334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.151334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.360743 (E_RNA) where: Base-Base interactions energy: -382.751 where: short stacking energy: -138.294 Base-Backbone interact. energy: -0.670 local terms energy: -131.940325 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 4.209 (S_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: 68 Temperature: 1.350000 Total energy: -428.691907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.691907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.273154 (E_RNA) where: Base-Base interactions energy: -322.085 where: short stacking energy: -116.378 Base-Backbone interact. energy: -1.638 local terms energy: -112.550707 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -612.418975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.418975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.593926 (E_RNA) where: Base-Base interactions energy: -447.473 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.000 local terms energy: -165.666094 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -604.299971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.299971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.450060 (E_RNA) where: Base-Base interactions energy: -442.413 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.001 local terms energy: -162.035433 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -591.657094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.816040 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.059 local terms energy: -157.532768 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -589.066366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.066366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.458313 (E_RNA) where: Base-Base interactions energy: -436.210 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.043 local terms energy: -153.205658 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -582.622784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.622784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013254 (E_RNA) where: Base-Base interactions energy: -438.452 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.001 local terms energy: -144.560452 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -563.176429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.176429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.727216 (E_RNA) where: Base-Base interactions energy: -407.077 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.073 local terms energy: -157.201819 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -568.167293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.167293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.501010 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.002 local terms energy: -140.753895 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -527.295549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.295549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.974234 (E_RNA) where: Base-Base interactions energy: -400.426 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.797 local terms energy: -127.944780 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -512.048085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.048085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.353390 (E_RNA) where: Base-Base interactions energy: -374.940 where: short stacking energy: -137.665 Base-Backbone interact. energy: -0.184 local terms energy: -137.228854 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -472.707173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.707173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.195546 (E_RNA) where: Base-Base interactions energy: -351.462 where: short stacking energy: -139.820 Base-Backbone interact. energy: -0.632 local terms energy: -125.101401 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -609.368607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.368607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.464086 (E_RNA) where: Base-Base interactions energy: -455.439 where: short stacking energy: -177.510 Base-Backbone interact. energy: -0.001 local terms energy: -154.024470 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -608.904718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.904718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.247288 (E_RNA) where: Base-Base interactions energy: -440.373 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.001 local terms energy: -168.873538 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -50.575 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -597.971061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.971061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185048 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.001 local terms energy: -157.377418 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -50.105 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -582.258881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.258881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703677 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.004 local terms energy: -151.699853 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -569.385148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.385148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865584 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.349 local terms energy: -143.116134 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -577.812810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172724 (E_RNA) where: Base-Base interactions energy: -432.617 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.001 local terms energy: -145.555253 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -48.516 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -557.518097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.518097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.721399 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.006 local terms energy: -138.743075 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -526.116733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.116733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.403552 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.031 local terms energy: -125.977058 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -515.076339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.076339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.200682 (E_RNA) where: Base-Base interactions energy: -380.141 where: short stacking energy: -137.999 Base-Backbone interact. energy: 1.757 local terms energy: -137.816706 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -40.307 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: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -468.594321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.594321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.610597 (E_RNA) where: Base-Base interactions energy: -339.966 where: short stacking energy: -131.397 Base-Backbone interact. energy: 2.402 local terms energy: -135.046266 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -610.023633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.023633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.782339 (E_RNA) where: Base-Base interactions energy: -451.550 where: short stacking energy: -174.108 Base-Backbone interact. energy: -0.423 local terms energy: -158.809904 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -51.718 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: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -601.833181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.833181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848586 (E_RNA) where: Base-Base interactions energy: -443.384 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.003 local terms energy: -158.461634 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -603.960137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.960137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.074494 (E_RNA) where: Base-Base interactions energy: -442.421 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.001 local terms energy: -161.652258 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -584.671312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.671312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.874593 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.333 local terms energy: -152.671616 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -44.697 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: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -572.264151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.264151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451463 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.007 local terms energy: -152.547036 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -584.006577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.006577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.399405 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.412 local terms energy: -152.715741 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -50.411 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: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -558.889089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.889089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.261848 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.002 local terms energy: -137.692413 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -533.165384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.165384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.625246 (E_RNA) where: Base-Base interactions energy: -399.123 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.525 local terms energy: -133.977486 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -42.302 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: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -517.509138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.509138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.171724 (E_RNA) where: Base-Base interactions energy: -385.353 where: short stacking energy: -143.522 Base-Backbone interact. energy: 1.570 local terms energy: -134.388649 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -40.508 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: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -419.021484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.021484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.954829 (E_RNA) where: Base-Base interactions energy: -312.419 where: short stacking energy: -116.522 Base-Backbone interact. energy: 0.097 local terms energy: -113.632882 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -608.141811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.141811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.309201 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -169.306 Base-Backbone interact. energy: 0.032 local terms energy: -165.884930 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -607.853123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.853123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053155 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.001 local terms energy: -169.909770 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -602.720950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.720950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.874012 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.282 local terms energy: -166.142945 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -568.031708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.031708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.149899 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.318 local terms energy: -145.314419 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -577.548278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.548278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.770760 (E_RNA) where: Base-Base interactions energy: -433.511 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.004 local terms energy: -144.256034 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -45.448 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -578.990499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.990499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230267 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.588 local terms energy: -159.112190 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -570.943911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.246510 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.019 local terms energy: -145.548646 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -533.806962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.806962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.060231 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.066 local terms energy: -138.835463 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -495.986670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.986670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.816770 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -140.931 Base-Backbone interact. energy: 2.720 local terms energy: -127.958399 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -420.225272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.225272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.576088 (E_RNA) where: Base-Base interactions energy: -312.185 where: short stacking energy: -116.695 Base-Backbone interact. energy: -1.218 local terms energy: -112.172431 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -609.340279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.340279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.418821 (E_RNA) where: Base-Base interactions energy: -449.608 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.001 local terms energy: -159.809770 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -601.393901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.393901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586053 (E_RNA) where: Base-Base interactions energy: -436.368 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.001 local terms energy: -165.216392 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -601.256763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.256763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.750324 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.004 local terms energy: -163.027543 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -590.178450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.472103 (E_RNA) where: Base-Base interactions energy: -437.893 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.000 local terms energy: -152.578813 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -565.151087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.151087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.650856 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.228 local terms energy: -148.711542 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -569.680959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043558 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.000 local terms energy: -148.034416 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -554.625890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.625890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.252300 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.003 local terms energy: -124.954011 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -543.335738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.335738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.608512 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -152.028 Base-Backbone interact. energy: 0.515 local terms energy: -146.622554 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -481.231347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.231347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.583635 (E_RNA) where: Base-Base interactions energy: -356.131 where: short stacking energy: -128.935 Base-Backbone interact. energy: -1.092 local terms energy: -125.360929 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -37.774 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: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -462.160094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.160094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.736607 (E_RNA) where: Base-Base interactions energy: -349.536 where: short stacking energy: -121.068 Base-Backbone interact. energy: -1.468 local terms energy: -112.732625 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -609.760978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.760978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.011994 (E_RNA) where: Base-Base interactions energy: -446.851 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.122 local terms energy: -163.038385 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -52.014 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: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -604.962842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.962842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.112858 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -177.037 Base-Backbone interact. energy: -0.002 local terms energy: -166.027558 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -587.328264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.328264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401990 (E_RNA) where: Base-Base interactions energy: -441.444 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.006 local terms energy: -145.951879 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -585.772287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.772287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.988693 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.002 local terms energy: -152.983917 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -591.740274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.740274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.044459 (E_RNA) where: Base-Base interactions energy: -433.390 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.414 local terms energy: -158.240219 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -561.970983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.970983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.426540 (E_RNA) where: Base-Base interactions energy: -421.717 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.250 local terms energy: -140.707875 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -559.296904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.296904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.142587 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.123 local terms energy: -146.321898 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -532.532528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.532528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.775832 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.362 local terms energy: -116.996350 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -503.795169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.795169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.941754 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -143.181 Base-Backbone interact. energy: 3.612 local terms energy: -121.287302 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -39.390 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -465.353884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.353884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.337723 (E_RNA) where: Base-Base interactions energy: -344.235 where: short stacking energy: -126.822 Base-Backbone interact. energy: 1.369 local terms energy: -124.471277 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -34.159 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -611.348906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.348906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.473078 (E_RNA) where: Base-Base interactions energy: -446.551 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.000 local terms energy: -164.922046 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -603.524579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.524579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.818293 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.211 local terms energy: -163.843007 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -601.730338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.851212 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.042 local terms energy: -163.647077 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -589.701660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.701660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.719546 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.003 local terms energy: -152.336320 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -604.147146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.147146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.283951 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.001 local terms energy: -165.331215 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -566.466782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.466782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.699549 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.113 local terms energy: -142.033507 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -551.121438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.121438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444999 (E_RNA) where: Base-Base interactions energy: -413.881 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.021 local terms energy: -137.543071 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -503.274806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.274806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.846982 (E_RNA) where: Base-Base interactions energy: -380.764 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.280 local terms energy: -125.803134 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -526.885270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.885270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.785691 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.364 local terms energy: -123.389310 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -480.144002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.144002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.540357 (E_RNA) where: Base-Base interactions energy: -367.641 where: short stacking energy: -138.072 Base-Backbone interact. energy: 2.642 local terms energy: -116.540614 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -34.302 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -600.645103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.645103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.849311 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.289 local terms energy: -165.000800 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -608.703824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.703824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.897323 (E_RNA) where: Base-Base interactions energy: -443.991 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.002 local terms energy: -164.903923 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -616.303296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.303296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.526641 (E_RNA) where: Base-Base interactions energy: -450.932 where: short stacking energy: -179.494 Base-Backbone interact. energy: -0.001 local terms energy: -165.594434 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -590.255593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511268 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.122 local terms energy: -162.183050 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -588.703637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.990431 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.000 local terms energy: -158.393171 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.081 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: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -567.722605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.722605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975204 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.061 local terms energy: -146.662314 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -47.085 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -550.531909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.622946 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.189 local terms energy: -132.742765 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -513.383391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.383391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.581941 (E_RNA) where: Base-Base interactions energy: -383.145 where: short stacking energy: -144.421 Base-Backbone interact. energy: 0.859 local terms energy: -132.296495 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -38.157 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: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -531.630243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.630243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.759421 (E_RNA) where: Base-Base interactions energy: -388.719 where: short stacking energy: -148.569 Base-Backbone interact. energy: -1.029 local terms energy: -143.997344 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -479.632155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.632155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.936601 (E_RNA) where: Base-Base interactions energy: -368.084 where: short stacking energy: -131.129 Base-Backbone interact. energy: 0.066 local terms energy: -112.918522 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -599.953358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.953358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073370 (E_RNA) where: Base-Base interactions energy: -443.922 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.001 local terms energy: -156.149985 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -600.915815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.224436 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.003 local terms energy: -160.820870 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -594.353400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.353400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.516068 (E_RNA) where: Base-Base interactions energy: -436.956 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.001 local terms energy: -157.558331 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -584.894336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.528257 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.001 local terms energy: -160.709322 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -582.365474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.365474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036368 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.005 local terms energy: -156.504811 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -571.183743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.183743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.508812 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.002 local terms energy: -145.962743 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.325 (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: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -569.018985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.018985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.125803 (E_RNA) where: Base-Base interactions energy: -425.627 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.008 local terms energy: -143.689986 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -529.855321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.855321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.165822 (E_RNA) where: Base-Base interactions energy: -403.826 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.034 local terms energy: -131.462242 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -512.064751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.064751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.146846 (E_RNA) where: Base-Base interactions energy: -384.216 where: short stacking energy: -145.028 Base-Backbone interact. energy: 2.731 local terms energy: -131.662433 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -36.660 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: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -498.415637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.415637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.108184 (E_RNA) where: Base-Base interactions energy: -381.328 where: short stacking energy: -140.897 Base-Backbone interact. energy: 2.137 local terms energy: -121.917067 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -38.324 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: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -606.262390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.262390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.654492 (E_RNA) where: Base-Base interactions energy: -446.419 where: short stacking energy: -177.507 Base-Backbone interact. energy: -0.001 local terms energy: -160.235188 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -607.960953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.960953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.137164 (E_RNA) where: Base-Base interactions energy: -448.173 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.004 local terms energy: -159.960333 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -586.837779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.837779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072074 (E_RNA) where: Base-Base interactions energy: -437.421 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.290 local terms energy: -149.361394 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -593.456757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.456757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.751098 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.003 local terms energy: -154.745334 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -572.853700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.370087 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.166 local terms energy: -141.317943 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -583.139449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.139449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.605555 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.001 local terms energy: -164.301780 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -557.057049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.057049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.056588 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.788 local terms energy: -152.373865 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -506.133407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.133407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.961270 (E_RNA) where: Base-Base interactions energy: -378.170 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.343 local terms energy: -136.163217 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -509.199817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.199817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.544982 (E_RNA) where: Base-Base interactions energy: -393.557 where: short stacking energy: -145.966 Base-Backbone interact. energy: 1.750 local terms energy: -117.738368 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -513.954792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.954792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.853539 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -148.206 Base-Backbone interact. energy: -0.376 local terms energy: -112.186916 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -38.092 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -605.062911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.062911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.412326 (E_RNA) where: Base-Base interactions energy: -442.199 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.001 local terms energy: -163.213153 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -599.062095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.392719 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.005 local terms energy: -157.829004 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -596.874952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.874952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.087468 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.122 local terms energy: -159.472826 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -581.780617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.780617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.397331 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.007 local terms energy: -151.059241 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -579.401398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.401398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.622030 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.003 local terms energy: -151.356708 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -563.783806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.783806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086625 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -159.038 Base-Backbone interact. energy: -0.018 local terms energy: -148.717081 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -570.885178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.885178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.443761 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.005 local terms energy: -148.201177 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.891 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -499.895937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.895937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.116665 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -146.514 Base-Backbone interact. energy: -0.661 local terms energy: -125.609380 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -502.974590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.974590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.586527 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -147.576 Base-Backbone interact. energy: 1.039 local terms energy: -110.751922 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -499.508276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.508276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.083192 (E_RNA) where: Base-Base interactions energy: -370.232 where: short stacking energy: -136.905 Base-Backbone interact. energy: 0.775 local terms energy: -131.626392 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -37.118 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: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -608.947122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.947122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.340542 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.163 local terms energy: -164.172662 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -604.053159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.181770 (E_RNA) where: Base-Base interactions energy: -439.048 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.001 local terms energy: -165.132662 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -590.999720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.999720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.610584 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.043 local terms energy: -158.376371 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.309 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: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -594.314096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.314096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120073 (E_RNA) where: Base-Base interactions energy: -438.998 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.632 local terms energy: -155.490039 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -50.764 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: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -590.889634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.889634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.129138 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.025 local terms energy: -149.522943 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -561.345953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.345953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.826527 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.458 local terms energy: -141.543789 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -572.540375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.540375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095049 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.018 local terms energy: -153.218344 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -504.094067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.094067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.658129 (E_RNA) where: Base-Base interactions energy: -372.654 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.381 local terms energy: -136.805902 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -503.524900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.524900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.871579 (E_RNA) where: Base-Base interactions energy: -368.290 where: short stacking energy: -133.809 Base-Backbone interact. energy: 1.891 local terms energy: -137.472660 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -492.098550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.098550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.399158 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -133.959 Base-Backbone interact. energy: -1.066 local terms energy: -121.816396 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -608.336369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.336369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.629015 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.053 local terms energy: -168.036933 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.283 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: 81 Temperature: 0.950000 Total energy: -602.829777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.064724 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.239 local terms energy: -162.684775 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -597.485737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.762601 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.004 local terms energy: -161.426193 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -599.180770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.180770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.247608 (E_RNA) where: Base-Base interactions energy: -437.469 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.003 local terms energy: -161.775880 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -580.153198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.153198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.400356 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.002 local terms energy: -149.444160 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -575.639894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.275619 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.001 local terms energy: -143.152489 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -552.747678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.747678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.957621 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.004 local terms energy: -147.004085 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -531.576685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.576685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.024453 (E_RNA) where: Base-Base interactions energy: -408.375 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.001 local terms energy: -124.752942 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -509.686926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.686926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.085208 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -139.936 Base-Backbone interact. energy: 1.204 local terms energy: -122.107013 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -496.244061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.244061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.562908 (E_RNA) where: Base-Base interactions energy: -382.616 where: short stacking energy: -142.066 Base-Backbone interact. energy: 3.210 local terms energy: -118.156438 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -621.145172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.145172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.489809 (E_RNA) where: Base-Base interactions energy: -456.210 where: short stacking energy: -181.249 Base-Backbone interact. energy: -0.360 local terms energy: -164.919658 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -606.713437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.713437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.814273 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.041 local terms energy: -175.213153 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -596.857498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.857498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.030504 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.007 local terms energy: -162.876102 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -584.822107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.822107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.271139 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.576 local terms energy: -156.800952 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -582.980916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.980916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.506476 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.280 local terms energy: -149.569859 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -576.598615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.457730 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.088 local terms energy: -149.680937 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -49.470 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: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -529.792887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.792887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.174390 (E_RNA) where: Base-Base interactions energy: -404.931 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.281 local terms energy: -124.961982 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -558.750881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.750881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077329 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.001 local terms energy: -143.595639 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -499.008160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.008160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.846932 (E_RNA) where: Base-Base interactions energy: -366.589 where: short stacking energy: -138.850 Base-Backbone interact. energy: -0.680 local terms energy: -132.577989 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -480.000355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.000355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.167329 (E_RNA) where: Base-Base interactions energy: -367.984 where: short stacking energy: -137.977 Base-Backbone interact. energy: -0.761 local terms energy: -112.421988 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -605.921307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.921307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.045689 (E_RNA) where: Base-Base interactions energy: -446.010 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.324 local terms energy: -159.711801 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -609.390786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.390786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.648680 (E_RNA) where: Base-Base interactions energy: -445.442 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.001 local terms energy: -164.374403 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -595.915410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.915410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.116145 (E_RNA) where: Base-Base interactions energy: -433.452 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.173 local terms energy: -162.491260 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -595.051680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.051680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.571336 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.001 local terms energy: -159.721833 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -586.855024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.093733 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.004 local terms energy: -151.700912 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -556.591969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.591969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.191955 (E_RNA) where: Base-Base interactions energy: -407.523 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.004 local terms energy: -149.664637 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -567.039924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.039924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546685 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.005 local terms energy: -139.922812 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -45.870 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -561.763205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.763205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.922555 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.001 local terms energy: -145.574565 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -493.776402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.776402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.742266 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.897 local terms energy: -117.079658 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -34.608 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: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -472.322727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.322727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.098071 (E_RNA) where: Base-Base interactions energy: -356.173 where: short stacking energy: -134.221 Base-Backbone interact. energy: -1.116 local terms energy: -115.809380 where: bonds (distance) C4'-P energy: -6.886 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -613.324457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.324457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.717518 (E_RNA) where: Base-Base interactions energy: -449.722 where: short stacking energy: -177.148 Base-Backbone interact. energy: -0.000 local terms energy: -165.135315 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -600.365730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.365730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.914196 (E_RNA) where: Base-Base interactions energy: -441.239 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.001 local terms energy: -159.674957 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -596.623137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.623137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.015638 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.001 local terms energy: -164.320998 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -592.962420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.962420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.033773 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.001 local terms energy: -155.405320 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -555.935089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.935089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.076759 (E_RNA) where: Base-Base interactions energy: -414.339 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.176 local terms energy: -142.108041 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -569.968516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.899955 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.002 local terms energy: -150.947902 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -46.877 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: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -568.747919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.747919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059375 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.198 local terms energy: -144.470667 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -562.469656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.469656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.147875 (E_RNA) where: Base-Base interactions energy: -413.595 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.172 local terms energy: -149.380832 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -495.879513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.879513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.481432 (E_RNA) where: Base-Base interactions energy: -386.618 where: short stacking energy: -144.193 Base-Backbone interact. energy: 2.219 local terms energy: -112.082002 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -478.683958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.683958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.920887 (E_RNA) where: Base-Base interactions energy: -374.090 where: short stacking energy: -137.045 Base-Backbone interact. energy: 0.241 local terms energy: -108.072227 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -611.501568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.501568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.636476 (E_RNA) where: Base-Base interactions energy: -444.991 where: short stacking energy: -176.282 Base-Backbone interact. energy: -0.001 local terms energy: -166.644909 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -604.554218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.554218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.727473 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -175.140 Base-Backbone interact. energy: -0.000 local terms energy: -158.123272 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -602.375156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.375156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.732000 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.001 local terms energy: -162.967353 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.358 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: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -591.298015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.439519 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.241 local terms energy: -164.349114 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -551.532738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.532738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.784209 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.003 local terms energy: -135.844223 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -45.457 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -573.613321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.613321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.843551 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.018 local terms energy: -148.284175 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -567.698348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.698348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.902701 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.001 local terms energy: -142.605746 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -47.938 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: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -558.742290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.742290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.414244 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.001 local terms energy: -151.149300 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -48.478 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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -497.112745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.112745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.950304 (E_RNA) where: Base-Base interactions energy: -373.048 where: short stacking energy: -133.365 Base-Backbone interact. energy: 1.310 local terms energy: -127.212308 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -35.002 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: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -504.717989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.717989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.579625 (E_RNA) where: Base-Base interactions energy: -375.548 where: short stacking energy: -146.660 Base-Backbone interact. energy: 1.932 local terms energy: -136.963326 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -617.649236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.649236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.722919 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.001 local terms energy: -173.064641 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -605.661315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.661315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.891575 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.001 local terms energy: -166.721301 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -607.664216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.664216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.015192 (E_RNA) where: Base-Base interactions energy: -439.770 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.001 local terms energy: -168.244223 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -601.469079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.514394 (E_RNA) where: Base-Base interactions energy: -453.285 where: short stacking energy: -176.879 Base-Backbone interact. energy: -0.001 local terms energy: -148.227963 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -579.995875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.995875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.019036 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.282 local terms energy: -151.161291 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -567.663929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.663929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.968108 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.001 local terms energy: -138.789894 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -573.229109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.343402 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.004 local terms energy: -150.442608 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -544.968736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.968736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.870471 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.519 local terms energy: -141.061913 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.092 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: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -502.719000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.719000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.636412 (E_RNA) where: Base-Base interactions energy: -373.719 where: short stacking energy: -142.991 Base-Backbone interact. energy: 4.659 local terms energy: -136.575995 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -495.093760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.093760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.513790 (E_RNA) where: Base-Base interactions energy: -366.853 where: short stacking energy: -133.387 Base-Backbone interact. energy: -1.288 local terms energy: -129.372553 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -611.020385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.020385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.414422 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -179.694 Base-Backbone interact. energy: -0.002 local terms energy: -170.276269 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -605.203038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.203038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.572410 (E_RNA) where: Base-Base interactions energy: -444.427 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.002 local terms energy: -161.143152 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -596.897589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.897589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.723190 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.001 local terms energy: -162.862506 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -598.504810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.504810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.627278 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.001 local terms energy: -161.748478 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -592.365609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.365609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498072 (E_RNA) where: Base-Base interactions energy: -432.434 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.006 local terms energy: -160.057897 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -572.865273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.865273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.272960 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.012 local terms energy: -158.146437 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -549.407351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.407351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.761758 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.004 local terms energy: -138.842794 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -545.345018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.345018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024559 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.002 local terms energy: -142.961029 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -49.374 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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -512.407646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.407646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.503412 (E_RNA) where: Base-Base interactions energy: -392.325 where: short stacking energy: -145.621 Base-Backbone interact. energy: 3.456 local terms energy: -127.634147 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -514.625468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.625468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.266400 (E_RNA) where: Base-Base interactions energy: -387.885 where: short stacking energy: -147.340 Base-Backbone interact. energy: 1.897 local terms energy: -129.278539 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -613.519162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.519162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.806004 (E_RNA) where: Base-Base interactions energy: -448.271 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.012 local terms energy: -165.523032 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -600.934894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.934894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045662 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.005 local terms energy: -163.818147 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -605.656923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.008019 (E_RNA) where: Base-Base interactions energy: -442.111 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.001 local terms energy: -163.895729 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -595.905399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.905399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207245 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.122 local terms energy: -159.336469 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -588.218009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415891 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.000 local terms energy: -153.347139 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -582.214010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.214010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.513398 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.003 local terms energy: -149.750012 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -552.852163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.000813 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -150.965 Base-Backbone interact. energy: 5.902 local terms energy: -149.845775 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -564.661942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.026107 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.007 local terms energy: -145.189348 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -499.623459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.623459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.839709 (E_RNA) where: Base-Base interactions energy: -389.702 where: short stacking energy: -145.031 Base-Backbone interact. energy: 0.896 local terms energy: -112.033974 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -34.496 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -502.113823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.113823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.695637 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -141.010 Base-Backbone interact. energy: 1.047 local terms energy: -124.386318 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -36.823 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: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -619.335316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.335316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.541663 (E_RNA) where: Base-Base interactions energy: -446.123 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.001 local terms energy: -173.417644 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -599.939921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086173 (E_RNA) where: Base-Base interactions energy: -439.596 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.587 local terms energy: -159.930062 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -593.058887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.058887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.370625 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.007 local terms energy: -152.704978 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -588.446746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.446746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822222 (E_RNA) where: Base-Base interactions energy: -433.842 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.123 local terms energy: -154.856414 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -578.536374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.536374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.769630 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.001 local terms energy: -151.367981 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -555.822278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.822278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.507197 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.011 local terms energy: -137.612692 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -45.655 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -564.642874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.855031 (E_RNA) where: Base-Base interactions energy: -414.290 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.282 local terms energy: -150.283613 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -540.382454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.382454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.157116 (E_RNA) where: Base-Base interactions energy: -413.767 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.002 local terms energy: -127.388689 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -44.417 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: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -505.571703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.571703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.091967 (E_RNA) where: Base-Base interactions energy: -375.905 where: short stacking energy: -137.969 Base-Backbone interact. energy: 0.904 local terms energy: -131.090957 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -38.072 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: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -478.253318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.253318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.583068 (E_RNA) where: Base-Base interactions energy: -365.282 where: short stacking energy: -136.660 Base-Backbone interact. energy: -1.494 local terms energy: -114.807502 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -40.130 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: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -607.756451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.756451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.979138 (E_RNA) where: Base-Base interactions energy: -443.230 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.005 local terms energy: -164.743300 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -599.135315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.135315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.401759 (E_RNA) where: Base-Base interactions energy: -444.807 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.001 local terms energy: -154.593452 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -598.218039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.218039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774859 (E_RNA) where: Base-Base interactions energy: -434.468 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.000 local terms energy: -164.306714 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -592.908096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.982975 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.042 local terms energy: -151.320711 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -566.689944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.689944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077179 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.066 local terms energy: -148.126201 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -577.867405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.867405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137778 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.010 local terms energy: -145.893520 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -569.671619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264886 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.002 local terms energy: -140.282271 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -560.194487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.194487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.631902 (E_RNA) where: Base-Base interactions energy: -415.378 where: short stacking energy: -155.026 Base-Backbone interact. energy: -0.006 local terms energy: -145.248224 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -494.236608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.236608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.694875 (E_RNA) where: Base-Base interactions energy: -382.090 where: short stacking energy: -141.490 Base-Backbone interact. energy: 4.015 local terms energy: -116.620448 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -502.943969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.943969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.703895 (E_RNA) where: Base-Base interactions energy: -370.419 where: short stacking energy: -138.831 Base-Backbone interact. energy: 0.217 local terms energy: -133.501964 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -607.291299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.291299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479650 (E_RNA) where: Base-Base interactions energy: -442.274 where: short stacking energy: -175.043 Base-Backbone interact. energy: -0.000 local terms energy: -165.205359 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -605.535991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.535991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.160426 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.000 local terms energy: -167.021732 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -50.341 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: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -601.362465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.607096 (E_RNA) where: Base-Base interactions energy: -447.407 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.122 local terms energy: -154.078580 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -595.967271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.967271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.598625 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.651 local terms energy: -155.818020 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -585.901223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.901223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.382532 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.065 local terms energy: -158.449923 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.608 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: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -572.066320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.066320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.452827 (E_RNA) where: Base-Base interactions energy: -416.539 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.314 local terms energy: -155.599561 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -51.153 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -567.066285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.066285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.538951 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.018 local terms energy: -149.327644 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -553.939582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.939582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602829 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.003 local terms energy: -143.076437 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -476.804956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.804956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.895035 (E_RNA) where: Base-Base interactions energy: -356.162 where: short stacking energy: -136.983 Base-Backbone interact. energy: 0.164 local terms energy: -123.897615 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 3.090 (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: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -490.835472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.835472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.970843 (E_RNA) where: Base-Base interactions energy: -358.372 where: short stacking energy: -130.704 Base-Backbone interact. energy: 4.226 local terms energy: -137.825218 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -614.340775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.340775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901827 (E_RNA) where: Base-Base interactions energy: -449.941 where: short stacking energy: -175.830 Base-Backbone interact. energy: -0.122 local terms energy: -164.838416 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.969 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: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -605.716363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.716363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.089339 (E_RNA) where: Base-Base interactions energy: -444.475 where: short stacking energy: -174.072 Base-Backbone interact. energy: -0.007 local terms energy: -161.607685 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.487 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -599.224460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.224460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.561363 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.002 local terms energy: -160.734900 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -593.454810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.454810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.643778 (E_RNA) where: Base-Base interactions energy: -437.919 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.001 local terms energy: -156.035814 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -589.275948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.524021 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.011 local terms energy: -152.860400 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -580.919529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.919529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069218 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -174.167 Base-Backbone interact. energy: -0.044 local terms energy: -147.464830 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -571.225830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.225830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563292 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.189 local terms energy: -139.308033 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.269 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -571.305269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.305269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.427494 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.007 local terms energy: -152.004439 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -509.714702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.714702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.654844 (E_RNA) where: Base-Base interactions energy: -364.237 where: short stacking energy: -138.959 Base-Backbone interact. energy: -1.587 local terms energy: -144.830546 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -39.249 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -482.250950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.250950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.154189 (E_RNA) where: Base-Base interactions energy: -358.334 where: short stacking energy: -130.882 Base-Backbone interact. energy: -1.106 local terms energy: -123.714260 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -612.041679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.041679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.137304 (E_RNA) where: Base-Base interactions energy: -449.959 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.134 local terms energy: -162.044644 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -598.722701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.040223 (E_RNA) where: Base-Base interactions energy: -433.547 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.001 local terms energy: -165.492842 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -607.819964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.819964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.112016 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.001 local terms energy: -167.136931 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -51.682 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: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -589.563898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.563898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720530 (E_RNA) where: Base-Base interactions energy: -435.436 where: short stacking energy: -174.088 Base-Backbone interact. energy: -0.003 local terms energy: -155.335163 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -583.512268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.089857 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -160.116 Base-Backbone interact. energy: 0.192 local terms energy: -162.026372 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -572.387434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.387434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670457 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.001 local terms energy: -152.873825 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -569.105317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437590 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.005 local terms energy: -143.394200 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -565.181344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.181344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438740 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.158 local terms energy: -150.639643 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -500.103320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.103320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.144116 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -145.073 Base-Backbone interact. energy: 0.169 local terms energy: -116.009988 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -38.128 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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -464.622657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.622657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.008804 (E_RNA) where: Base-Base interactions energy: -347.334 where: short stacking energy: -124.459 Base-Backbone interact. energy: -1.018 local terms energy: -117.656811 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -33.553 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: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -611.379082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.379082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.514440 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.000 local terms energy: -171.267195 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -604.948435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.439001 (E_RNA) where: Base-Base interactions energy: -443.184 where: short stacking energy: -174.007 Base-Backbone interact. energy: -0.280 local terms energy: -161.974832 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -601.864930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.864930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122643 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.000 local terms energy: -162.335320 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -589.909659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.909659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.281543 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.004 local terms energy: -165.505716 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -599.284510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.284510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491294 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.000 local terms energy: -161.294045 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -583.538627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.538627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927681 (E_RNA) where: Base-Base interactions energy: -435.080 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.002 local terms energy: -149.653536 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -571.906007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.906007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.363519 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.044 local terms energy: -147.672170 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -562.735476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.267470 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.006 local terms energy: -146.430297 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -513.880639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.880639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.283777 (E_RNA) where: Base-Base interactions energy: -375.762 where: short stacking energy: -133.425 Base-Backbone interact. energy: 0.582 local terms energy: -142.103561 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -517.762623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.762623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.420292 (E_RNA) where: Base-Base interactions energy: -370.720 where: short stacking energy: -140.321 Base-Backbone interact. energy: 1.171 local terms energy: -149.871302 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -38.062 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: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -612.496799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.496799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.625142 (E_RNA) where: Base-Base interactions energy: -444.410 where: short stacking energy: -175.770 Base-Backbone interact. energy: -0.122 local terms energy: -168.092724 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -606.310996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.310996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.432894 (E_RNA) where: Base-Base interactions energy: -443.131 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.289 local terms energy: -163.012618 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -596.999300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.999300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.147628 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -169.371 Base-Backbone interact. energy: 3.209 local terms energy: -166.230883 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -586.045591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315615 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.173 local terms energy: -145.715759 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -589.699193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.699193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.074054 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.001 local terms energy: -150.508440 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -585.554626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.844686 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.011 local terms energy: -154.289458 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -50.741 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: 95 Temperature: 1.200000 Total energy: -566.278419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.278419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.623378 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -162.632 Base-Backbone interact. energy: 0.032 local terms energy: -145.270835 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -550.505639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.505639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.502732 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.010 local terms energy: -140.983481 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -496.690327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.690327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.548394 (E_RNA) where: Base-Base interactions energy: -366.617 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.550 local terms energy: -130.380905 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -39.755 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: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -503.889616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.889616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.044922 (E_RNA) where: Base-Base interactions energy: -374.695 where: short stacking energy: -132.199 Base-Backbone interact. energy: 3.999 local terms energy: -134.348992 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -35.789 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: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -616.651768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.651768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.795914 (E_RNA) where: Base-Base interactions energy: -453.945 where: short stacking energy: -177.159 Base-Backbone interact. energy: -0.001 local terms energy: -162.849410 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -594.406818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.406818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.621535 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.000 local terms energy: -150.786647 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -598.620232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.620232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.860438 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.000 local terms energy: -166.093867 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -48.158 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: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -588.922959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.922959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.143553 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.443 local terms energy: -152.818851 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -593.616101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.616101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.769435 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.598 local terms energy: -155.004643 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -590.149180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.149180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469839 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -164.225 Base-Backbone interact. energy: 0.077 local terms energy: -161.044005 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -566.370820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.370820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.749817 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.280 local terms energy: -139.904358 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -566.488480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.488480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.666714 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.002 local terms energy: -137.872725 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -511.488894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.488894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.103310 (E_RNA) where: Base-Base interactions energy: -380.447 where: short stacking energy: -140.763 Base-Backbone interact. energy: -0.635 local terms energy: -131.021795 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -517.626541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.626541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.250472 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -149.213 Base-Backbone interact. energy: 2.756 local terms energy: -135.411967 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -617.601453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.601453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.732689 (E_RNA) where: Base-Base interactions energy: -446.213 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.000 local terms energy: -171.519574 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -599.348828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.522002 (E_RNA) where: Base-Base interactions energy: -439.570 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.004 local terms energy: -159.947221 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -594.406607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.406607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674801 (E_RNA) where: Base-Base interactions energy: -433.576 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.006 local terms energy: -161.093106 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -591.451558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.451558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.636783 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.246 local terms energy: -156.607997 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -580.533831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.533831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781889 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.003 local terms energy: -149.858387 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -583.067681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.675421 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.413 local terms energy: -153.107156 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.549 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -566.019972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.019972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.761836 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.123 local terms energy: -151.168014 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -515.013359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.013359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.640187 (E_RNA) where: Base-Base interactions energy: -382.865 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.317 local terms energy: -132.458039 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -39.188 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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -556.238337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.238337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.863985 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.213 local terms energy: -135.174091 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -496.154524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.154524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.894684 (E_RNA) where: Base-Base interactions energy: -358.225 where: short stacking energy: -131.388 Base-Backbone interact. energy: -0.943 local terms energy: -138.726992 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -623.339597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.339597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.702156 (E_RNA) where: Base-Base interactions energy: -452.503 where: short stacking energy: -175.268 Base-Backbone interact. energy: -0.165 local terms energy: -171.034259 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -607.107023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.107023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.305407 (E_RNA) where: Base-Base interactions energy: -447.715 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.337 local terms energy: -159.253290 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -597.426895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.426895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818295 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.000 local terms energy: -164.137717 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -591.030395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.030395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.254223 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.013 local terms energy: -166.767735 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -48.954 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -586.623703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.623703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.929403 (E_RNA) where: Base-Base interactions energy: -434.749 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.178 local terms energy: -152.002880 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -584.122149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.122149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237256 (E_RNA) where: Base-Base interactions energy: -431.834 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.002 local terms energy: -152.401862 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -562.527764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.527764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.910665 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.042 local terms energy: -147.021239 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -48.231 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: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -533.182629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.182629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.439190 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -153.039 Base-Backbone interact. energy: -1.268 local terms energy: -136.399709 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -42.405 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: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -542.686960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.134677 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.001 local terms energy: -138.975641 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -505.516234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.516234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.085486 (E_RNA) where: Base-Base interactions energy: -388.141 where: short stacking energy: -149.046 Base-Backbone interact. energy: 0.045 local terms energy: -118.990190 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -39.942 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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -615.251131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.251131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.327989 (E_RNA) where: Base-Base interactions energy: -450.813 where: short stacking energy: -177.922 Base-Backbone interact. energy: -0.041 local terms energy: -164.473831 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -615.195281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.195281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.200006 (E_RNA) where: Base-Base interactions energy: -448.889 where: short stacking energy: -173.481 Base-Backbone interact. energy: -0.000 local terms energy: -166.310718 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -601.860387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.860387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.361182 (E_RNA) where: Base-Base interactions energy: -440.689 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.001 local terms energy: -161.671983 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -51.718 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: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -592.857276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.857276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.294211 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.122 local terms energy: -155.148799 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.063 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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -595.678794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.678794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.071341 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.001 local terms energy: -165.229951 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -577.048420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.048420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.625351 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.158 local terms energy: -151.332321 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.022 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: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -567.521167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.521167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.591629 (E_RNA) where: Base-Base interactions energy: -416.803 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.042 local terms energy: -150.746301 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -540.733308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.733308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.987158 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.004 local terms energy: -127.963963 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -514.609335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.634567 (E_RNA) where: Base-Base interactions energy: -389.031 where: short stacking energy: -150.606 Base-Backbone interact. energy: 7.056 local terms energy: -133.660300 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -507.543893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.543893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744808 (E_RNA) where: Base-Base interactions energy: -380.191 where: short stacking energy: -137.090 Base-Backbone interact. energy: 0.131 local terms energy: -131.684610 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -612.574550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.574550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.748724 (E_RNA) where: Base-Base interactions energy: -448.767 where: short stacking energy: -176.355 Base-Backbone interact. energy: -0.000 local terms energy: -163.981466 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -600.968220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.968220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.228268 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.001 local terms energy: -166.548504 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -598.427302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.427302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661713 (E_RNA) where: Base-Base interactions energy: -441.074 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.000 local terms energy: -157.587401 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -598.388195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.388195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670368 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.158 local terms energy: -164.302154 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -585.873343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.873343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966075 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.000 local terms energy: -153.496552 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -577.695792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.695792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.829976 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.005 local terms energy: -150.711965 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -567.185244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.185244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.549236 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.156 local terms energy: -143.560110 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -550.434578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.150831 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.002 local terms energy: -148.200315 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -511.298623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.298623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.703283 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -140.182 Base-Backbone interact. energy: 0.230 local terms energy: -132.304590 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -42.794 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: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -507.501191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.501191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.299729 (E_RNA) where: Base-Base interactions energy: -377.314 where: short stacking energy: -140.257 Base-Backbone interact. energy: -1.010 local terms energy: -129.975741 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -38.950 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: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -608.327972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.327972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.600613 (E_RNA) where: Base-Base interactions energy: -452.941 where: short stacking energy: -176.290 Base-Backbone interact. energy: -0.002 local terms energy: -155.658312 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -604.042901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.042901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421780 (E_RNA) where: Base-Base interactions energy: -443.037 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.002 local terms energy: -161.382922 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -48.671 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -598.106550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.106550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296688 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.575 local terms energy: -162.716766 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -603.178817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.178817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.569005 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.000 local terms energy: -162.883818 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -585.048211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.048211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.249571 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.001 local terms energy: -153.058192 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -567.677158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.677158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404899 (E_RNA) where: Base-Base interactions energy: -420.379 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.043 local terms energy: -147.983019 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -47.622 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -573.681949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.681949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269224 (E_RNA) where: Base-Base interactions energy: -419.021 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.003 local terms energy: -155.244821 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -551.076000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.076000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.807883 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.005 local terms energy: -133.106374 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -498.183582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.183582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.623044 (E_RNA) where: Base-Base interactions energy: -367.292 where: short stacking energy: -137.512 Base-Backbone interact. energy: 0.063 local terms energy: -133.393275 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -508.677713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.677713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.424927 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -140.260 Base-Backbone interact. energy: -1.164 local terms energy: -131.378307 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -613.387325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.387325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.534197 (E_RNA) where: Base-Base interactions energy: -449.641 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.006 local terms energy: -164.299159 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -604.041984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.041984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344061 (E_RNA) where: Base-Base interactions energy: -449.003 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.001 local terms energy: -155.339978 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -599.228113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.228113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.391073 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.042 local terms energy: -158.625259 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -587.953596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.953596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545103 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.004 local terms energy: -151.800729 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -589.473905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.473905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.878919 (E_RNA) where: Base-Base interactions energy: -436.693 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.000 local terms energy: -153.185724 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -51.496 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: 102 Temperature: 1.150000 Total energy: -582.321533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.321533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.663866 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.123 local terms energy: -152.867597 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -571.851248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.851248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159761 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.002 local terms energy: -154.720589 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -549.746241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.746241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.292383 (E_RNA) where: Base-Base interactions energy: -402.634 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.008 local terms energy: -147.650196 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -511.246769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.246769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.173568 (E_RNA) where: Base-Base interactions energy: -388.106 where: short stacking energy: -145.997 Base-Backbone interact. energy: 1.022 local terms energy: -125.089411 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -39.966 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: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -480.934753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.934753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.756839 (E_RNA) where: Base-Base interactions energy: -365.477 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.460 local terms energy: -118.819591 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -36.542 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: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -602.782404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.782404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.133722 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.001 local terms energy: -160.790010 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -608.120814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.120814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.501342 (E_RNA) where: Base-Base interactions energy: -444.352 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.001 local terms energy: -164.148789 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -53.178 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -592.678110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.678110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.949249 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.023 local terms energy: -161.830623 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -592.034301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.034301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.535931 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.001 local terms energy: -159.298468 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -578.629719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799221 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.004 local terms energy: -143.751604 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -587.209293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.345944 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.415 local terms energy: -147.041849 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -578.802471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.802471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896479 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.616 local terms energy: -151.504559 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -563.540682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.540682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.821053 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.001 local terms energy: -137.159018 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -498.642278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.642278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.771729 (E_RNA) where: Base-Base interactions energy: -358.195 where: short stacking energy: -145.421 Base-Backbone interact. energy: -1.176 local terms energy: -141.400841 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -413.996754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.996754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.725635 (E_RNA) where: Base-Base interactions energy: -314.228 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.880 local terms energy: -104.617614 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -608.032220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.032220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.040062 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.008 local terms energy: -168.768009 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -603.212956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.212956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.481523 (E_RNA) where: Base-Base interactions energy: -442.727 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.000 local terms energy: -160.754385 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -596.861461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120862 (E_RNA) where: Base-Base interactions energy: -443.428 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.294 local terms energy: -153.399212 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -577.912028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142063 (E_RNA) where: Base-Base interactions energy: -431.862 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.001 local terms energy: -146.279446 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -585.895731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.895731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.154024 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.006 local terms energy: -153.275933 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -569.346892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.535763 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.004 local terms energy: -138.323337 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -570.639381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239917 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.001 local terms energy: -149.300628 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.738 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: 104 Temperature: 1.250000 Total energy: -566.545534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.545534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010464 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.264 local terms energy: -145.810820 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -493.954396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.954396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.295784 (E_RNA) where: Base-Base interactions energy: -376.693 where: short stacking energy: -140.300 Base-Backbone interact. energy: -1.233 local terms energy: -119.369880 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -440.521389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.521389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.503866 (E_RNA) where: Base-Base interactions energy: -332.061 where: short stacking energy: -127.462 Base-Backbone interact. energy: 5.751 local terms energy: -124.193798 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 9.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -610.716274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.716274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.961822 (E_RNA) where: Base-Base interactions energy: -441.639 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.001 local terms energy: -169.322206 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -607.150029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.150029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459540 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -173.093 Base-Backbone interact. energy: -0.000 local terms energy: -165.652355 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.439 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: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -598.402407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.402407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660484 (E_RNA) where: Base-Base interactions energy: -435.689 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.008 local terms energy: -162.963750 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -597.843855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.843855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.180166 (E_RNA) where: Base-Base interactions energy: -439.250 where: short stacking energy: -174.111 Base-Backbone interact. energy: -0.001 local terms energy: -158.928612 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -583.795530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.795530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.985682 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.001 local terms energy: -150.398775 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -586.388790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.388790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.803579 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.075 local terms energy: -159.594625 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -562.587629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.587629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867110 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.006 local terms energy: -141.967672 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -557.984840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.984840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.778215 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.588 local terms energy: -152.907705 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -489.317845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.317845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.888786 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -141.083 Base-Backbone interact. energy: 2.425 local terms energy: -131.195411 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 4.571 (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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -488.784812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.784812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.463085 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -129.166 Base-Backbone interact. energy: -0.334 local terms energy: -120.492129 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -38.474 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -613.694885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.694885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.123971 (E_RNA) where: Base-Base interactions energy: -451.001 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.001 local terms energy: -163.864788 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -605.180424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.180424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.814582 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.005 local terms energy: -172.738811 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.604 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -597.390683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.390683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.555100 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.001 local terms energy: -158.432615 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -604.206841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.579072 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.000 local terms energy: -167.926778 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -585.799234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.799234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047629 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.000 local terms energy: -157.164689 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -586.833629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035846 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.001 local terms energy: -149.013612 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -564.855893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.855893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.219071 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -162.169 Base-Backbone interact. energy: 0.341 local terms energy: -148.338015 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -553.054712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.687935 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.003 local terms energy: -143.201602 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.096 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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -511.651300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.651300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.402139 (E_RNA) where: Base-Base interactions energy: -382.378 where: short stacking energy: -140.773 Base-Backbone interact. energy: 0.598 local terms energy: -130.622242 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -40.598 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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -466.806567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.806567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.338686 (E_RNA) where: Base-Base interactions energy: -360.586 where: short stacking energy: -127.954 Base-Backbone interact. energy: 4.253 local terms energy: -113.005007 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 2.532 (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: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -613.394285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.394285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.669751 (E_RNA) where: Base-Base interactions energy: -456.555 where: short stacking energy: -180.534 Base-Backbone interact. energy: -0.000 local terms energy: -157.114085 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -605.151573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.151573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367361 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.000 local terms energy: -173.402939 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -604.303580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.303580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.633751 (E_RNA) where: Base-Base interactions energy: -444.696 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.042 local terms energy: -159.895985 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -599.359286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038618 (E_RNA) where: Base-Base interactions energy: -435.926 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.046 local terms energy: -164.066844 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -582.854681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.854681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446688 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.592 local terms energy: -157.734628 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -575.506972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.506972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838502 (E_RNA) where: Base-Base interactions energy: -426.933 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.054 local terms energy: -148.851602 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -557.724679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.724679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.132996 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -164.260 Base-Backbone interact. energy: 1.650 local terms energy: -136.328325 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -554.858287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.858287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536037 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.655 local terms energy: -145.013099 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -516.367740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.367740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.996393 (E_RNA) where: Base-Base interactions energy: -394.940 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.395 local terms energy: -121.661358 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -468.227526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.227526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.476742 (E_RNA) where: Base-Base interactions energy: -362.933 where: short stacking energy: -134.456 Base-Backbone interact. energy: -0.222 local terms energy: -106.321810 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -33.892 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: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.093443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.093443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.474702 (E_RNA) where: Base-Base interactions energy: -445.521 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.000 local terms energy: -164.953032 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -50.841 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: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -609.026702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.026702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.100889 (E_RNA) where: Base-Base interactions energy: -446.784 where: short stacking energy: -175.159 Base-Backbone interact. energy: -0.000 local terms energy: -162.316692 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -595.608079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.608079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.738177 (E_RNA) where: Base-Base interactions energy: -429.694 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.156 local terms energy: -165.888324 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -584.148319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.426595 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.018 local terms energy: -149.998309 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -588.869132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.869132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994145 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.060 local terms energy: -156.077170 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -578.395350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.395350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.009608 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.008 local terms energy: -153.866683 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -556.835448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.835448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.926135 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.001 local terms energy: -136.758585 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -558.526325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.526325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.843378 (E_RNA) where: Base-Base interactions energy: -412.235 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.003 local terms energy: -148.696996 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -509.032070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.032070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.936389 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -138.905 Base-Backbone interact. energy: 0.398 local terms energy: -128.423443 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -36.082 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -498.964058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.964058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.556188 (E_RNA) where: Base-Base interactions energy: -395.480 where: short stacking energy: -142.782 Base-Backbone interact. energy: 2.274 local terms energy: -106.350183 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -606.262616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.262616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.690824 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.002 local terms energy: -164.732208 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.326 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -599.787078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.787078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.851639 (E_RNA) where: Base-Base interactions energy: -440.587 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.001 local terms energy: -159.264241 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -600.525400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998981 (E_RNA) where: Base-Base interactions energy: -438.489 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.000 local terms energy: -162.510045 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -49.983 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: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -590.974357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.974357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205485 (E_RNA) where: Base-Base interactions energy: -438.584 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.003 local terms energy: -152.618190 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.394 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: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -585.503286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.503286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.641236 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.001 local terms energy: -153.797757 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -567.962710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298558 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.002 local terms energy: -140.742311 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -565.761592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.761592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.113019 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.001 local terms energy: -147.099170 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -517.656615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.656615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.126834 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.456 local terms energy: -115.904778 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -558.587514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.587514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.200032 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.666 local terms energy: -130.816953 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -514.588678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.588678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.283310 (E_RNA) where: Base-Base interactions energy: -390.386 where: short stacking energy: -150.504 Base-Backbone interact. energy: 1.899 local terms energy: -126.795545 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -609.066215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.066215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.483953 (E_RNA) where: Base-Base interactions energy: -449.244 where: short stacking energy: -175.171 Base-Backbone interact. energy: -0.003 local terms energy: -160.237893 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -605.120433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.120433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.233609 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.156 local terms energy: -163.995397 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -602.572363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.572363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.861844 (E_RNA) where: Base-Base interactions energy: -447.725 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.478 local terms energy: -154.658536 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -583.162190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.258134 (E_RNA) where: Base-Base interactions energy: -439.038 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.029 local terms energy: -145.574486 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -588.087116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.087116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562983 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.000 local terms energy: -158.713259 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -570.342509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.478564 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.003 local terms energy: -156.969795 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -538.302640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.302640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.453133 (E_RNA) where: Base-Base interactions energy: -401.093 where: short stacking energy: -149.060 Base-Backbone interact. energy: 1.497 local terms energy: -138.856960 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -39.558 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: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -569.816139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.816139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.124809 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.001 local terms energy: -147.239943 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -48.288 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: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -527.611142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.611142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.746768 (E_RNA) where: Base-Base interactions energy: -400.275 where: short stacking energy: -151.699 Base-Backbone interact. energy: 2.508 local terms energy: -132.980161 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -44.140 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -549.553924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.553924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.283212 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.046 local terms energy: -132.144271 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -605.269477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.269477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.510809 (E_RNA) where: Base-Base interactions energy: -444.852 where: short stacking energy: -175.879 Base-Backbone interact. energy: -0.009 local terms energy: -160.649596 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -607.719951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.719951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.811610 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.002 local terms energy: -166.243733 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -594.026852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.026852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.349196 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.211 local terms energy: -161.865257 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -591.248495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.248495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.468315 (E_RNA) where: Base-Base interactions energy: -431.088 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.001 local terms energy: -160.378980 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -575.430432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.595046 (E_RNA) where: Base-Base interactions energy: -420.991 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.003 local terms energy: -154.600964 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -575.430954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724034 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.017 local terms energy: -147.704108 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -524.523475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.523475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.322304 (E_RNA) where: Base-Base interactions energy: -387.156 where: short stacking energy: -143.876 Base-Backbone interact. energy: 0.420 local terms energy: -138.586378 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -42.541 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: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -525.500066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.500066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.253834 (E_RNA) where: Base-Base interactions energy: -395.907 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.286 local terms energy: -130.061051 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -546.398960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.398960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.268362 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.003 local terms energy: -139.688412 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -46.832 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: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -557.214696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.588995 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.042 local terms energy: -146.972292 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -48.117 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: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -614.843321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.843321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.923714 (E_RNA) where: Base-Base interactions energy: -451.191 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.239 local terms energy: -163.493473 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -609.483483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.483483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.520391 (E_RNA) where: Base-Base interactions energy: -445.631 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.004 local terms energy: -163.885037 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -595.322322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.322322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604307 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.043 local terms energy: -157.816737 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -51.353 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: 112 Temperature: 1.050000 Total energy: -587.588017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.588017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.781901 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.002 local terms energy: -154.583225 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -577.040210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.040210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.741611 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.588 local terms energy: -155.669300 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -573.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.070244 (E_RNA) where: Base-Base interactions energy: -417.726 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.045 local terms energy: -156.300044 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -543.425152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.425152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713330 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -153.288 Base-Backbone interact. energy: 1.834 local terms energy: -141.437581 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -531.623644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.623644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.487016 (E_RNA) where: Base-Base interactions energy: -401.921 where: short stacking energy: -152.997 Base-Backbone interact. energy: 1.413 local terms energy: -131.979068 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -552.038568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.038568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.322997 (E_RNA) where: Base-Base interactions energy: -406.972 where: short stacking energy: -153.645 Base-Backbone interact. energy: 0.195 local terms energy: -146.187483 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -555.556826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.556826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.250115 (E_RNA) where: Base-Base interactions energy: -429.681 where: short stacking energy: -175.720 Base-Backbone interact. energy: -0.002 local terms energy: -126.567638 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -47.823 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: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -619.193265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.193265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.500001 (E_RNA) where: Base-Base interactions energy: -451.390 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.001 local terms energy: -168.109777 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -597.000624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.000624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.187159 (E_RNA) where: Base-Base interactions energy: -447.073 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.003 local terms energy: -150.111670 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -595.924421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106963 (E_RNA) where: Base-Base interactions energy: -436.151 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.003 local terms energy: -159.953169 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -597.277467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.277467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.618849 (E_RNA) where: Base-Base interactions energy: -440.641 where: short stacking energy: -173.093 Base-Backbone interact. energy: -0.001 local terms energy: -156.976571 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -592.157863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.157863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.374063 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.003 local terms energy: -154.970924 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -575.791975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006969 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.000 local terms energy: -155.069925 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -545.867343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.867343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.247193 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.024 local terms energy: -129.504821 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -560.698725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.698725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.806327 (E_RNA) where: Base-Base interactions energy: -410.805 where: short stacking energy: -159.727 Base-Backbone interact. energy: 0.315 local terms energy: -151.315677 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.941 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -496.113327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.113327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.732796 (E_RNA) where: Base-Base interactions energy: -382.078 where: short stacking energy: -141.450 Base-Backbone interact. energy: 0.657 local terms energy: -115.312130 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -554.122397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.122397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330034 (E_RNA) where: Base-Base interactions energy: -412.104 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.001 local terms energy: -142.225138 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.469 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -612.390760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.390760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.457347 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.291 local terms energy: -169.188577 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -600.493058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.493058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.667983 (E_RNA) where: Base-Base interactions energy: -432.463 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.239 local terms energy: -167.965710 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -588.254245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.254245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.758820 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.002 local terms energy: -157.325592 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -588.281789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605534 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.001 local terms energy: -148.826237 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -578.738028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.738028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.323189 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.008 local terms energy: -152.455725 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -47.143 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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -585.104872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.104872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.653202 (E_RNA) where: Base-Base interactions energy: -430.327 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.156 local terms energy: -155.170398 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.475 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -571.325415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.714779 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.048 local terms energy: -150.623238 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -541.344625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.344625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.796322 (E_RNA) where: Base-Base interactions energy: -407.831 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.371 local terms energy: -133.595165 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -549.231341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.231341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.813486 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.406 local terms energy: -138.593597 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -480.902123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.902123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.919590 (E_RNA) where: Base-Base interactions energy: -365.191 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.026 local terms energy: -122.703298 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 7.017 (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: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -608.291551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.291551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.563623 (E_RNA) where: Base-Base interactions energy: -449.637 where: short stacking energy: -177.760 Base-Backbone interact. energy: -0.283 local terms energy: -158.643792 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -602.606564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.606564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.829947 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.008 local terms energy: -164.019750 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -50.660 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: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -595.799726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.799726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.853752 (E_RNA) where: Base-Base interactions energy: -441.690 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.157 local terms energy: -154.007349 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -592.292431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.292431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.989888 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.000 local terms energy: -159.729000 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.929 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: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -588.256206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.753279 (E_RNA) where: Base-Base interactions energy: -433.703 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.403 local terms energy: -154.647486 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -569.846566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.846566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.166543 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.122 local terms energy: -146.077116 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -565.430936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.430936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.966221 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.001 local terms energy: -151.193431 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -576.947750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.947750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.291744 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.006 local terms energy: -146.753089 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -535.093348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.093348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.628995 (E_RNA) where: Base-Base interactions energy: -396.839 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.004 local terms energy: -138.786340 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -42.472 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: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -493.756332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.756332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.038678 (E_RNA) where: Base-Base interactions energy: -365.869 where: short stacking energy: -135.309 Base-Backbone interact. energy: 1.165 local terms energy: -132.333879 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -610.802916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.802916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.101726 (E_RNA) where: Base-Base interactions energy: -450.098 where: short stacking energy: -172.868 Base-Backbone interact. energy: -0.000 local terms energy: -161.002998 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -610.766601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.766601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.818014 (E_RNA) where: Base-Base interactions energy: -443.241 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.001 local terms energy: -167.576296 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -597.266217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.266217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.556842 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.003 local terms energy: -162.583119 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -580.523244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.523244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968658 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -169.767 Base-Backbone interact. energy: -0.830 local terms energy: -138.315139 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -48.975 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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -591.235101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.235101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421434 (E_RNA) where: Base-Base interactions energy: -439.091 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.163 local terms energy: -152.167331 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -566.742354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.742354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.115809 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.004 local terms energy: -149.225652 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.719 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -574.076591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.076591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365191 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.289 local terms energy: -155.402165 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -568.604486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.604486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767831 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.005 local terms energy: -145.698378 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -534.527979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.527979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.232095 (E_RNA) where: Base-Base interactions energy: -394.534 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.192 local terms energy: -140.506456 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -41.515 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: 116 Temperature: 1.350000 Total energy: -500.289882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.289882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.880994 (E_RNA) where: Base-Base interactions energy: -370.650 where: short stacking energy: -134.073 Base-Backbone interact. energy: 0.980 local terms energy: -134.210539 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -614.367830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.367830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.529858 (E_RNA) where: Base-Base interactions energy: -451.984 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.172 local terms energy: -162.373475 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.386 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: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -599.157322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.157322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.408534 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.242 local terms energy: -164.435812 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -49.437 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -596.628987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.628987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067022 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.001 local terms energy: -162.787631 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -590.711550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.711550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.906720 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.123 local terms energy: -160.532053 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -582.011704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.011704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.498787 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.242 local terms energy: -146.300229 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -576.617854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.844928 (E_RNA) where: Base-Base interactions energy: -425.387 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.023 local terms energy: -152.288307 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -569.639810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.012294 (E_RNA) where: Base-Base interactions energy: -425.392 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.022 local terms energy: -144.599094 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -565.060472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.060472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.446588 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -159.503 Base-Backbone interact. energy: 1.951 local terms energy: -151.128106 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -538.134059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.134059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.846522 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.008 local terms energy: -137.650061 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -49.347 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: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -498.220825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.220825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.246156 (E_RNA) where: Base-Base interactions energy: -372.963 where: short stacking energy: -144.534 Base-Backbone interact. energy: 1.185 local terms energy: -131.467469 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -611.080704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.080704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.218208 (E_RNA) where: Base-Base interactions energy: -441.901 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.007 local terms energy: -169.309925 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -607.127235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.451790 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.002 local terms energy: -164.841538 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -598.931336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.931336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338772 (E_RNA) where: Base-Base interactions energy: -438.349 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.123 local terms energy: -160.867100 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -578.179421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.179421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933333 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.301 local terms energy: -150.760666 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -46.939 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -584.471572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.471572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968661 (E_RNA) where: Base-Base interactions energy: -428.722 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.024 local terms energy: -157.895574 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -580.235572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.235572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.639108 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.002 local terms energy: -159.027879 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -569.913493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535900 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -162.016 Base-Backbone interact. energy: 0.460 local terms energy: -155.729415 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -549.437301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.437301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050542 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.123 local terms energy: -130.021027 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -530.175186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.175186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.694461 (E_RNA) where: Base-Base interactions energy: -397.979 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.018 local terms energy: -132.697403 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -46.854 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -481.257078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.257078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.893989 (E_RNA) where: Base-Base interactions energy: -355.702 where: short stacking energy: -128.261 Base-Backbone interact. energy: -0.924 local terms energy: -128.268118 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -611.022144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.022144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.432775 (E_RNA) where: Base-Base interactions energy: -447.300 where: short stacking energy: -176.258 Base-Backbone interact. energy: -0.006 local terms energy: -164.126937 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -601.304517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.304517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.469057 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.042 local terms energy: -159.199091 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -598.140520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255726 (E_RNA) where: Base-Base interactions energy: -434.567 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.000 local terms energy: -163.688339 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -585.480628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.480628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.855001 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.049 local terms energy: -154.072526 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -581.204177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.204177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.470077 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.000 local terms energy: -148.561232 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.372 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -584.995079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.995079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.503177 (E_RNA) where: Base-Base interactions energy: -430.657 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.213 local terms energy: -155.917014 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -575.942444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212781 (E_RNA) where: Base-Base interactions energy: -429.225 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.002 local terms energy: -150.321836 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -551.476945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.476945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.016695 (E_RNA) where: Base-Base interactions energy: -412.770 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.002 local terms energy: -139.244601 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -43.863 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: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -543.534087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.534087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.777185 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.288 local terms energy: -137.214908 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -479.838863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.838863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.405704 (E_RNA) where: Base-Base interactions energy: -359.565 where: short stacking energy: -135.207 Base-Backbone interact. energy: -0.024 local terms energy: -125.816357 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 5.567 (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: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -617.173363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.173363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.432382 (E_RNA) where: Base-Base interactions energy: -450.349 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.280 local terms energy: -166.803487 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.868793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.868793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.286690 (E_RNA) where: Base-Base interactions energy: -439.051 where: short stacking energy: -170.456 Base-Backbone interact. energy: -0.053 local terms energy: -161.182073 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -52.360 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: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -596.479729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.479729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.678354 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.001 local terms energy: -152.764697 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -590.817131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.817131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357634 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.001 local terms energy: -158.587880 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -582.054843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.054843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.658862 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.001 local terms energy: -150.054125 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.680 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -577.180240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.180240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609153 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.001 local terms energy: -151.851393 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.766 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -567.805114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.805114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.377539 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.002 local terms energy: -144.402542 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -581.934840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.315031 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.238 local terms energy: -148.237664 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -534.113743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.113743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.036389 (E_RNA) where: Base-Base interactions energy: -396.048 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.670 local terms energy: -138.319179 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -42.721 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -476.455119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.455119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.673154 (E_RNA) where: Base-Base interactions energy: -360.101 where: short stacking energy: -140.431 Base-Backbone interact. energy: -0.880 local terms energy: -118.692526 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -609.546857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.546857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.712112 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.002 local terms energy: -166.018480 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -50.204 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: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -609.222642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.222642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.464124 (E_RNA) where: Base-Base interactions energy: -451.852 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.001 local terms energy: -157.611495 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -593.850141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.850141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.119438 (E_RNA) where: Base-Base interactions energy: -441.102 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.001 local terms energy: -153.016504 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -591.992596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.992596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.086419 (E_RNA) where: Base-Base interactions energy: -442.833 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.001 local terms energy: -149.252412 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -589.695281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.898630 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.001 local terms energy: -159.585249 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -580.784012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.784012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.927640 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.001 local terms energy: -143.064567 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -571.990281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.403097 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.003 local terms energy: -152.665539 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -561.898594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.898594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.751313 (E_RNA) where: Base-Base interactions energy: -413.171 where: short stacking energy: -159.480 Base-Backbone interact. energy: 0.415 local terms energy: -149.995512 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.244 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: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -547.836686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.836686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.084173 (E_RNA) where: Base-Base interactions energy: -410.124 where: short stacking energy: -154.046 Base-Backbone interact. energy: -0.165 local terms energy: -137.795735 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -487.706652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.706652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.704639 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.410 local terms energy: -118.533471 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -38.327 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: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -610.706337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.706337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.863721 (E_RNA) where: Base-Base interactions energy: -455.159 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.011 local terms energy: -155.693448 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -611.819544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.819544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.125946 (E_RNA) where: Base-Base interactions energy: -444.648 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.001 local terms energy: -167.477412 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -596.146285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.394721 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.042 local terms energy: -161.538441 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -589.780997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.780997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404139 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.003 local terms energy: -154.007081 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -578.788403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.788403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.373189 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.010 local terms energy: -155.688485 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -586.608587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.307795 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.003 local terms energy: -157.734548 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -565.741339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.741339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832995 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.009 local terms energy: -147.617304 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -573.749334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.749334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816288 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.001 local terms energy: -138.250535 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -561.046291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.046291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.410498 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.280 local terms energy: -145.224975 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -498.846113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.846113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.312549 (E_RNA) where: Base-Base interactions energy: -371.719 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.521 local terms energy: -127.072202 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -611.414896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.414896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.704948 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.000 local terms energy: -172.130506 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -604.510521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.707283 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.001 local terms energy: -168.809464 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -597.417518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.799433 (E_RNA) where: Base-Base interactions energy: -440.907 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.011 local terms energy: -156.881667 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -593.268039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.268039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.331102 (E_RNA) where: Base-Base interactions energy: -441.833 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.002 local terms energy: -151.496100 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -591.806779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.806779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340502 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.001 local terms energy: -159.610494 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -577.928101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.928101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.381901 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -160.532 Base-Backbone interact. energy: 1.196 local terms energy: -160.317712 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -561.881890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.881890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097517 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.215 local terms energy: -139.440886 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -553.749282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.749282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.983622 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.001 local terms energy: -140.294188 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -572.517010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.517010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172786 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.057 local terms energy: -150.401313 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -472.255286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.255286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.093087 (E_RNA) where: Base-Base interactions energy: -354.285 where: short stacking energy: -138.692 Base-Backbone interact. energy: -0.229 local terms energy: -119.578616 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -615.046813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.046813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.655026 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -176.078 Base-Backbone interact. energy: -0.001 local terms energy: -166.252585 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.002 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -598.516501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.516501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.698734 (E_RNA) where: Base-Base interactions energy: -435.218 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.012 local terms energy: -163.469004 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -51.724 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -596.621583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.982012 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.444 local terms energy: -163.210764 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -591.713233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.901512 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.015 local terms energy: -161.216187 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -586.627756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693970 (E_RNA) where: Base-Base interactions energy: -428.763 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.241 local terms energy: -157.689226 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -580.044882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.044882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.083816 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.003 local terms energy: -157.771688 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -567.277675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.277675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414870 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.001 local terms energy: -155.697567 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -551.545738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.545738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.159281 (E_RNA) where: Base-Base interactions energy: -404.678 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.004 local terms energy: -147.476764 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -48.148 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: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -558.267135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.267135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711051 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.002 local terms energy: -146.068270 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -480.740447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.740447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.868317 (E_RNA) where: Base-Base interactions energy: -361.965 where: short stacking energy: -139.462 Base-Backbone interact. energy: 0.739 local terms energy: -124.642988 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -611.483062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.483062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.516249 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.122 local terms energy: -166.931916 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -600.195866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.195866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.469844 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.001 local terms energy: -159.851397 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -47.834 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -594.252594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.252594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.381276 (E_RNA) where: Base-Base interactions energy: -435.460 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.001 local terms energy: -158.920185 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -593.313897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.313897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.757857 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -169.405 Base-Backbone interact. energy: -0.001 local terms energy: -162.393030 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.606 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -585.109237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.109237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124635 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.009 local terms energy: -156.982660 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -568.847915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.371255 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.003 local terms energy: -141.915283 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -574.506400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.506400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888214 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.000 local terms energy: -152.137283 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -569.906190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.906190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.047941 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.079 local terms energy: -140.942822 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -53.187 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -564.670336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.670336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.811364 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.004 local terms energy: -142.980261 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -463.940624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.940624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.599157 (E_RNA) where: Base-Base interactions energy: -351.956 where: short stacking energy: -127.225 Base-Backbone interact. energy: 0.361 local terms energy: -115.004139 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -613.100985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.100985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.386725 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -176.710 Base-Backbone interact. energy: -0.156 local terms energy: -170.765164 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -609.350781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.350781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.585553 (E_RNA) where: Base-Base interactions energy: -444.688 where: short stacking energy: -176.657 Base-Backbone interact. energy: -0.001 local terms energy: -164.896245 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -596.873395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125531 (E_RNA) where: Base-Base interactions energy: -445.278 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.005 local terms energy: -151.842784 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -591.514476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.514476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673926 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.124 local terms energy: -154.195153 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -582.479316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.479316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.004450 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -166.386 Base-Backbone interact. energy: 0.475 local terms energy: -154.640175 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -564.375832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.375832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.578099 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.007 local terms energy: -152.571208 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -565.237763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.237763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.128426 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.241 local terms energy: -148.252608 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -566.352319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.352319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194821 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.001 local terms energy: -148.715058 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -558.823828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.823828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.196177 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.005 local terms energy: -142.666866 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -490.407924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.407924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.522136 (E_RNA) where: Base-Base interactions energy: -369.315 where: short stacking energy: -137.374 Base-Backbone interact. energy: 0.029 local terms energy: -123.236131 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -35.491 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: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -614.427130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.427130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.612085 (E_RNA) where: Base-Base interactions energy: -452.049 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.165 local terms energy: -162.398095 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -596.772319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.772319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874377 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.004 local terms energy: -158.692795 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -588.249616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.249616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.556661 (E_RNA) where: Base-Base interactions energy: -432.307 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.075 local terms energy: -156.174574 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -584.506814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.506814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166701 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.006 local terms energy: -152.518711 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -576.583404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.583404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187368 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.295 local terms energy: -145.957119 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -46.278 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: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -575.690313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.690313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.301623 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -164.541 Base-Backbone interact. energy: 0.538 local terms energy: -146.341634 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -48.776 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: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -563.787823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.787823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.981221 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.001 local terms energy: -144.748945 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -554.212853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.212853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918400 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.014 local terms energy: -136.246666 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -48.124 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: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -555.905832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.905832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.414525 (E_RNA) where: Base-Base interactions energy: -420.178 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.002 local terms energy: -136.234643 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -487.449305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.449305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.918528 (E_RNA) where: Base-Base interactions energy: -361.786 where: short stacking energy: -141.067 Base-Backbone interact. energy: -0.381 local terms energy: -129.750905 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -608.682698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.682698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.828407 (E_RNA) where: Base-Base interactions energy: -452.278 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.002 local terms energy: -156.547568 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -52.869 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -607.327528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.327528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.532590 (E_RNA) where: Base-Base interactions energy: -446.484 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.009 local terms energy: -161.039901 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.361 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: 128 Temperature: 1.000000 Total energy: -595.252284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548510 (E_RNA) where: Base-Base interactions energy: -438.306 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.575 local terms energy: -156.818805 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -584.194768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.194768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.129225 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.156 local terms energy: -152.127031 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -47.584 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -587.666419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.666419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.948455 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.001 local terms energy: -161.949874 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -578.084723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.084723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.579902 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.002 local terms energy: -151.472692 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -572.927786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.927786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150530 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.001 local terms energy: -154.524212 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -562.422605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.629700 (E_RNA) where: Base-Base interactions energy: -413.844 where: short stacking energy: -160.645 Base-Backbone interact. energy: 0.301 local terms energy: -149.086977 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -559.149343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.149343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.363749 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.169 local terms energy: -141.695277 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -482.376546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.376546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.982805 (E_RNA) where: Base-Base interactions energy: -349.920 where: short stacking energy: -130.852 Base-Backbone interact. energy: -0.098 local terms energy: -133.964474 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -40.208 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: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -613.367046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.367046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.993793 (E_RNA) where: Base-Base interactions energy: -453.739 where: short stacking energy: -180.397 Base-Backbone interact. energy: -0.002 local terms energy: -160.253509 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -609.460525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.460525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.593191 (E_RNA) where: Base-Base interactions energy: -442.546 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.000 local terms energy: -167.047026 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -598.738298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.738298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.959170 (E_RNA) where: Base-Base interactions energy: -449.190 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.000 local terms energy: -149.768550 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -602.352095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.352095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.793826 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -175.000 Base-Backbone interact. energy: -0.005 local terms energy: -162.866934 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -603.908143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.908143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.058833 (E_RNA) where: Base-Base interactions energy: -440.689 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.156 local terms energy: -163.213332 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -582.345010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545662 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.001 local terms energy: -158.896577 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.320 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -571.883946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.883946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.233755 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.003 local terms energy: -160.111152 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -566.980040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.980040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.419532 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.002 local terms energy: -144.557883 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -48.978 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -548.104635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.104635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479749 (E_RNA) where: Base-Base interactions energy: -409.793 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.793 local terms energy: -137.894317 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -472.120429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.120429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.210438 (E_RNA) where: Base-Base interactions energy: -358.718 where: short stacking energy: -126.081 Base-Backbone interact. energy: 1.609 local terms energy: -116.101832 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -36.604 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: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -610.140694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.140694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.949321 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -172.771 Base-Backbone interact. energy: -0.003 local terms energy: -169.432637 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -50.993 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -601.732567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.003551 (E_RNA) where: Base-Base interactions energy: -442.897 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.006 local terms energy: -159.101236 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -602.959639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.261766 (E_RNA) where: Base-Base interactions energy: -441.133 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.000 local terms energy: -163.074483 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -595.530153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.530153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.925475 (E_RNA) where: Base-Base interactions energy: -442.982 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.001 local terms energy: -152.942705 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -590.184052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.184052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518245 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.001 local terms energy: -159.564427 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -576.419887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.419887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560455 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -161.542 Base-Backbone interact. energy: -0.207 local terms energy: -151.967363 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -571.197851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.197851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758052 (E_RNA) where: Base-Base interactions energy: -425.474 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.053 local terms energy: -146.319644 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -560.982476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733170 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.075 local terms energy: -146.792888 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -497.429948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.429948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.258071 (E_RNA) where: Base-Base interactions energy: -376.836 where: short stacking energy: -141.079 Base-Backbone interact. energy: 6.905 local terms energy: -128.327796 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -5.557 tors. eta vs tors. theta energy: -37.683 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -550.779877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.779877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.414213 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.005 local terms energy: -145.768315 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.331 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -606.854371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.854371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.954427 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.004 local terms energy: -159.627273 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -608.608044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.608044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.753448 (E_RNA) where: Base-Base interactions energy: -445.524 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.000 local terms energy: -163.228679 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -599.524463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.524463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.812218 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -175.985 Base-Backbone interact. energy: 1.207 local terms energy: -162.962858 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -48.874 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: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -586.041130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.041130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.157111 (E_RNA) where: Base-Base interactions energy: -432.709 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.002 local terms energy: -153.445962 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -582.937282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.937282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056619 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.005 local terms energy: -154.199103 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -583.425972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.865227 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.042 local terms energy: -155.107986 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -564.024282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.329275 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.005 local terms energy: -148.410775 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -570.133633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.133633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.663648 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.207 local terms energy: -149.468645 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -482.248893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.248893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.752114 (E_RNA) where: Base-Base interactions energy: -357.083 where: short stacking energy: -132.853 Base-Backbone interact. energy: -0.239 local terms energy: -127.429616 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -555.555179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.988479 (E_RNA) where: Base-Base interactions energy: -422.993 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.157 local terms energy: -132.838764 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -609.539671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.864885 (E_RNA) where: Base-Base interactions energy: -451.426 where: short stacking energy: -179.371 Base-Backbone interact. energy: -0.001 local terms energy: -158.437918 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -604.744165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.744165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.850595 (E_RNA) where: Base-Base interactions energy: -446.019 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.280 local terms energy: -158.552388 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -601.010802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.010802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.438634 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.004 local terms energy: -165.786997 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -588.045942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.522098 (E_RNA) where: Base-Base interactions energy: -440.722 where: short stacking energy: -175.582 Base-Backbone interact. energy: -0.009 local terms energy: -147.790303 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -592.541395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980717 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.002 local terms energy: -160.004159 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -580.825733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.825733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945286 (E_RNA) where: Base-Base interactions energy: -423.396 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.017 local terms energy: -157.716364 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -568.305799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.305799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.573989 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.008 local terms energy: -145.155917 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -564.849065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.849065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.501948 (E_RNA) where: Base-Base interactions energy: -411.080 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.125 local terms energy: -154.297095 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -50.831 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: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -553.627430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.627430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.939313 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.006 local terms energy: -133.944629 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -47.968 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: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -491.575357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.575357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.356012 (E_RNA) where: Base-Base interactions energy: -369.254 where: short stacking energy: -142.078 Base-Backbone interact. energy: 1.925 local terms energy: -126.027476 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -611.884012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.884012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.371047 (E_RNA) where: Base-Base interactions energy: -445.472 where: short stacking energy: -175.269 Base-Backbone interact. energy: -0.001 local terms energy: -166.897435 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -599.154239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.342553 (E_RNA) where: Base-Base interactions energy: -442.770 where: short stacking energy: -174.622 Base-Backbone interact. energy: -0.003 local terms energy: -156.569583 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -592.845880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.845880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.042223 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.001 local terms energy: -165.632046 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -587.126923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834358 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.001 local terms energy: -162.909381 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -47.644 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: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -585.317041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.575753 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.012 local terms energy: -154.430714 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -582.925588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.925588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083524 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.045 local terms energy: -149.121519 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -574.998934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.216223 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.126 local terms energy: -146.839615 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -572.055431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.055431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.346363 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.576 local terms energy: -144.150749 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -560.776803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.053478 (E_RNA) where: Base-Base interactions energy: -405.053 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.056 local terms energy: -155.943912 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -471.654775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.654775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.739772 (E_RNA) where: Base-Base interactions energy: -336.477 where: short stacking energy: -121.689 Base-Backbone interact. energy: 1.258 local terms energy: -138.520381 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -616.531088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.531088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.775328 (E_RNA) where: Base-Base interactions energy: -451.093 where: short stacking energy: -176.406 Base-Backbone interact. energy: -0.410 local terms energy: -167.252436 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -604.591106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.591106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.911655 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.002 local terms energy: -163.056389 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -608.988613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.988613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.164110 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.000 local terms energy: -165.887290 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -586.482407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.781932 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.004 local terms energy: -154.626181 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -590.701677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.701677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.380523 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.575 local terms energy: -162.144652 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -587.470559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.470559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670023 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.001 local terms energy: -157.479974 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -570.776291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.776291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.204409 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.244 local terms energy: -154.621311 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -559.861384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.861384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.430810 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.001 local terms energy: -145.072823 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -562.165625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.165625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.526755 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -159.638 Base-Backbone interact. energy: 0.261 local terms energy: -142.043952 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -466.191169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.191169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.561086 (E_RNA) where: Base-Base interactions energy: -351.104 where: short stacking energy: -127.317 Base-Backbone interact. energy: 1.076 local terms energy: -120.533426 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -607.381091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.381091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.769135 (E_RNA) where: Base-Base interactions energy: -443.778 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.323 local terms energy: -164.335097 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -602.282963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.282963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.475088 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.003 local terms energy: -161.088068 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -604.456976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.456976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.747566 (E_RNA) where: Base-Base interactions energy: -439.462 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.000 local terms energy: -165.285345 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -594.912299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.912299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.108726 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.005 local terms energy: -158.653742 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -584.883979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.883979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.962656 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.021 local terms energy: -159.530251 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -573.652845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.652845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.101981 (E_RNA) where: Base-Base interactions energy: -423.925 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.407 local terms energy: -150.150800 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -562.354290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.733288 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.023 local terms energy: -149.466159 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -559.113765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662718 (E_RNA) where: Base-Base interactions energy: -415.091 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.013 local terms energy: -144.558277 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -563.581480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.159773 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.003 local terms energy: -149.511687 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -448.153847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.153847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.799079 (E_RNA) where: Base-Base interactions energy: -331.636 where: short stacking energy: -111.043 Base-Backbone interact. energy: 2.863 local terms energy: -122.026111 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 2.645 (S_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: 136 Temperature: 0.900000 Total energy: -608.124878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.124878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.422183 (E_RNA) where: Base-Base interactions energy: -448.571 where: short stacking energy: -177.706 Base-Backbone interact. energy: -0.412 local terms energy: -159.438299 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.163 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: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -607.739506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.739506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.132222 (E_RNA) where: Base-Base interactions energy: -440.756 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.001 local terms energy: -167.375337 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -51.390 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: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -607.275210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.275210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.483133 (E_RNA) where: Base-Base interactions energy: -443.816 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.239 local terms energy: -163.723350 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -593.580769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873400 (E_RNA) where: Base-Base interactions energy: -435.232 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.001 local terms energy: -158.641049 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.044 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -584.673339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.673339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.000105 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.146 local terms energy: -158.399189 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -577.299295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.299295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.619123 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.123 local terms energy: -154.411351 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -562.446670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.446670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.606132 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.165 local terms energy: -138.427936 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -561.999117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.999117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.253725 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.156 local terms energy: -142.424271 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -551.876444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.876444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.060822 (E_RNA) where: Base-Base interactions energy: -416.193 where: short stacking energy: -160.481 Base-Backbone interact. energy: 0.130 local terms energy: -135.997426 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -471.571712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.571712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.529845 (E_RNA) where: Base-Base interactions energy: -354.021 where: short stacking energy: -129.969 Base-Backbone interact. energy: 0.244 local terms energy: -120.752255 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -611.322536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.322536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.667637 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.041 local terms energy: -168.331940 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -611.308516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.308516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.545611 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.213 local terms energy: -169.904628 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -596.322927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.322927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.529679 (E_RNA) where: Base-Base interactions energy: -442.688 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.000 local terms energy: -153.841808 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -587.813389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.813389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.231406 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.010 local terms energy: -150.564679 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -583.840139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.840139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866774 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.157 local terms energy: -152.068993 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -582.890775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.890775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.308973 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.009 local terms energy: -156.584992 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.914 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: 137 Temperature: 1.200000 Total energy: -572.470358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.470358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.892508 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.008 local terms energy: -143.568159 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -554.800840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.800840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000793 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.412 local terms energy: -132.877328 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -556.070333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.632646 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.022 local terms energy: -144.806606 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -471.449746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.449746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.644550 (E_RNA) where: Base-Base interactions energy: -361.782 where: short stacking energy: -133.692 Base-Backbone interact. energy: -0.344 local terms energy: -112.518369 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 3.195 (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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -609.188699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.188699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.655264 (E_RNA) where: Base-Base interactions energy: -446.782 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.157 local terms energy: -162.716543 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -603.910509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.910509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.453178 (E_RNA) where: Base-Base interactions energy: -437.766 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.010 local terms energy: -166.693565 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -592.512172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.512172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603512 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.005 local terms energy: -155.809688 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -590.852475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.852475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.163290 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.413 local terms energy: -153.651189 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -588.642371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.642371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807418 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.002 local terms energy: -156.876952 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -582.741174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.741174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.998258 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -173.456 Base-Backbone interact. energy: -0.006 local terms energy: -154.518155 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -564.121575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.121575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.333874 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.015 local terms energy: -159.217458 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -564.210312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.210312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693011 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.043 local terms energy: -136.610698 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.172 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -544.762710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.762710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.445997 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.000 local terms energy: -140.530985 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -480.619936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.619936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.558029 (E_RNA) where: Base-Base interactions energy: -370.232 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.034 local terms energy: -114.291311 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 3.938 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -611.412973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.412973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.827266 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.002 local terms energy: -165.596330 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -597.381491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687923 (E_RNA) where: Base-Base interactions energy: -449.407 where: short stacking energy: -177.637 Base-Backbone interact. energy: -0.128 local terms energy: -148.947688 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -594.932912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.932912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.399612 (E_RNA) where: Base-Base interactions energy: -436.687 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.001 local terms energy: -158.711943 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -585.661617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.661617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097107 (E_RNA) where: Base-Base interactions energy: -439.721 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.001 local terms energy: -146.399240 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.435 (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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -582.564794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.564794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869892 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.001 local terms energy: -154.048044 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -581.456443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.456443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914605 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.293 local terms energy: -150.583317 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -568.936141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.936141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.212563 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.159 local terms energy: -136.699568 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -557.864148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.864148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.135371 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.009 local terms energy: -142.124704 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -47.270 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: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -555.277621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.277621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.560481 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.006 local terms energy: -133.319236 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -491.083390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.083390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.346786 (E_RNA) where: Base-Base interactions energy: -368.798 where: short stacking energy: -138.966 Base-Backbone interact. energy: 0.170 local terms energy: -126.718778 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 4.263 (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: 140 Temperature: 0.900000 Total energy: -604.013391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.013391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.105469 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.045 local terms energy: -163.022172 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -604.005176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.005176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.657479 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.001 local terms energy: -166.762861 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -594.230099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.230099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.482305 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.042 local terms energy: -159.652060 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -593.014072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.166181 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.001 local terms energy: -153.554109 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -601.504730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.504730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.680270 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.122 local terms energy: -158.103490 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -579.578582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889918 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.280 local terms energy: -146.572703 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -568.201872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.349068 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.326 local terms energy: -145.101212 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -568.619938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.133148 (E_RNA) where: Base-Base interactions energy: -425.170 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.004 local terms energy: -143.959270 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -48.774 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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -556.295896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.295896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.765878 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.195 local terms energy: -142.580617 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -477.268506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.268506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.417190 (E_RNA) where: Base-Base interactions energy: -357.374 where: short stacking energy: -126.830 Base-Backbone interact. energy: -0.283 local terms energy: -120.759765 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -33.476 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -606.572547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.572547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.818846 (E_RNA) where: Base-Base interactions energy: -446.943 where: short stacking energy: -171.780 Base-Backbone interact. energy: -0.008 local terms energy: -159.867026 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -606.622405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.622405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.015066 (E_RNA) where: Base-Base interactions energy: -441.876 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.000 local terms energy: -165.139014 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -49.145 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: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -606.036410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.476785 (E_RNA) where: Base-Base interactions energy: -447.524 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.002 local terms energy: -158.950747 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -579.939727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298042 (E_RNA) where: Base-Base interactions energy: -437.256 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.001 local terms energy: -143.040376 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -586.052598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.052598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.085337 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.000 local terms energy: -147.399053 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -582.009275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627514 (E_RNA) where: Base-Base interactions energy: -437.039 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.000 local terms energy: -146.089462 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -572.170678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.170678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572371 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.280 local terms energy: -144.553143 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -574.770682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.770682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.259225 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.000 local terms energy: -153.746784 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -48.186 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: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -564.650655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.650655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.403936 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.001 local terms energy: -143.152671 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -481.128341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.128341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.252301 (E_RNA) where: Base-Base interactions energy: -373.877 where: short stacking energy: -137.922 Base-Backbone interact. energy: -1.116 local terms energy: -107.258660 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -34.313 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: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -608.395885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.395885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.809549 (E_RNA) where: Base-Base interactions energy: -446.257 where: short stacking energy: -178.197 Base-Backbone interact. energy: -0.000 local terms energy: -163.371021 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -611.572709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.572709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.803146 (E_RNA) where: Base-Base interactions energy: -445.876 where: short stacking energy: -175.571 Base-Backbone interact. energy: -0.001 local terms energy: -165.927019 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -595.927829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.927829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133813 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.002 local terms energy: -152.501570 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -590.629806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.629806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848215 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.280 local terms energy: -160.575471 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -595.465763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.465763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.765929 (E_RNA) where: Base-Base interactions energy: -437.334 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.000 local terms energy: -158.534162 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -570.184860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.184860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515179 (E_RNA) where: Base-Base interactions energy: -418.228 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.001 local terms energy: -152.286270 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -576.442482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.442482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.431738 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.125 local terms energy: -141.378228 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -556.354348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.354348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.552573 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.157 local terms energy: -139.247334 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -510.534048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.956046 (E_RNA) where: Base-Base interactions energy: -384.514 where: short stacking energy: -140.123 Base-Backbone interact. energy: 0.954 local terms energy: -127.396515 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -546.227101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.227101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.622111 (E_RNA) where: Base-Base interactions energy: -413.945 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.002 local terms energy: -132.674597 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -607.575305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.575305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.104545 (E_RNA) where: Base-Base interactions energy: -448.008 where: short stacking energy: -174.212 Base-Backbone interact. energy: -0.002 local terms energy: -162.052651 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -606.281506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.281506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.923450 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.001 local terms energy: -162.130585 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -606.737459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.737459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.063522 (E_RNA) where: Base-Base interactions energy: -445.619 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.001 local terms energy: -161.443056 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -593.357960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.122449 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.007 local terms energy: -155.976319 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -586.188797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.188797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377683 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.009 local terms energy: -152.701175 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -577.091523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.091523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.494403 (E_RNA) where: Base-Base interactions energy: -419.138 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.002 local terms energy: -158.354176 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -559.674067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.674067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019745 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.001 local terms energy: -137.005566 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -563.693300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.693300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021189 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.001 local terms energy: -141.683712 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -522.424071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.424071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.725580 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -143.454 Base-Backbone interact. energy: 2.472 local terms energy: -133.218804 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -538.229593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.229593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.473656 (E_RNA) where: Base-Base interactions energy: -403.453 where: short stacking energy: -151.667 Base-Backbone interact. energy: -0.007 local terms energy: -135.201513 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -598.057833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.057833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.148978 (E_RNA) where: Base-Base interactions energy: -443.333 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.001 local terms energy: -155.289320 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -608.222494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.222494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.249758 (E_RNA) where: Base-Base interactions energy: -447.770 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.001 local terms energy: -160.479274 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -591.362285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504151 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.042 local terms energy: -158.415952 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -594.692588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.692588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.896482 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.289 local terms energy: -160.829890 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -572.816215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.816215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.102052 (E_RNA) where: Base-Base interactions energy: -425.232 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.002 local terms energy: -147.867922 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -579.891950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.891950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.934287 (E_RNA) where: Base-Base interactions energy: -434.609 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.357 local terms energy: -145.014894 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -567.680969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.680969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.041165 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.042 local terms energy: -144.693737 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -48.603 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -564.513928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.513928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102054 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.002 local terms energy: -148.653390 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -556.929627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354171 (E_RNA) where: Base-Base interactions energy: -416.028 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.002 local terms energy: -142.120549 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -520.901635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.901635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.409750 (E_RNA) where: Base-Base interactions energy: -389.337 where: short stacking energy: -144.252 Base-Backbone interact. energy: 1.454 local terms energy: -133.526593 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -608.065383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.065383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.278037 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.013 local terms energy: -173.086460 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -609.637912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.637912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.975209 (E_RNA) where: Base-Base interactions energy: -448.293 where: short stacking energy: -178.349 Base-Backbone interact. energy: -0.001 local terms energy: -161.680707 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -51.223 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: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -599.399791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.399791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752942 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.162 local terms energy: -154.217297 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -52.275 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -597.239129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.491042 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.001 local terms energy: -156.800871 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.724 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -572.842157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.842157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397085 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.001 local terms energy: -149.708155 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.650 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -583.054551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.054551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.978649 (E_RNA) where: Base-Base interactions energy: -430.159 where: short stacking energy: -165.424 Base-Backbone interact. energy: 0.028 local terms energy: -153.847193 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -46.579 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -562.888969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.888969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.287419 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.395 local terms energy: -138.798338 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -581.908701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.908701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.197773 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.001 local terms energy: -158.813246 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -542.878270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.878270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.904593 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.003 local terms energy: -145.815368 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -500.659857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.659857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.320418 (E_RNA) where: Base-Base interactions energy: -380.358 where: short stacking energy: -142.910 Base-Backbone interact. energy: 1.220 local terms energy: -123.182194 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -39.196 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -606.057537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.057537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.350666 (E_RNA) where: Base-Base interactions energy: -447.891 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.239 local terms energy: -158.220573 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -51.128 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: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -605.197324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.197324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.658623 (E_RNA) where: Base-Base interactions energy: -450.250 where: short stacking energy: -176.220 Base-Backbone interact. energy: -0.002 local terms energy: -155.406423 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.184 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: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -599.650314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.650314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.093099 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.632 local terms energy: -167.288429 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -598.468419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.468419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709346 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.001 local terms energy: -158.179081 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -592.980284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.980284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.496661 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.004 local terms energy: -157.311578 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -579.366200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.713038 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.006 local terms energy: -154.280239 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -573.012184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318554 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.000 local terms energy: -159.762260 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -561.433960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.433960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845529 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.762 local terms energy: -143.355846 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -538.240427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.240427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.144827 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.001 local terms energy: -133.002996 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -47.237 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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -502.012974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.012974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.383989 (E_RNA) where: Base-Base interactions energy: -384.716 where: short stacking energy: -140.053 Base-Backbone interact. energy: 0.583 local terms energy: -118.250763 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -608.637605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.637605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.882021 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.653 local terms energy: -166.605559 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -610.445802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.445802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764774 (E_RNA) where: Base-Base interactions energy: -447.715 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.212 local terms energy: -162.837813 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -601.356097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.356097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.551090 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.001 local terms energy: -162.122431 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -595.112727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.112727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.386603 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.001 local terms energy: -152.343507 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -584.235361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.235361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.530312 (E_RNA) where: Base-Base interactions energy: -434.330 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.030 local terms energy: -150.170126 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -579.787521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.787521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.376833 (E_RNA) where: Base-Base interactions energy: -423.574 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.698 local terms energy: -156.440076 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -575.608241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.608241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843950 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.000 local terms energy: -151.559150 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.677 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -561.253265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.253265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654315 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.122 local terms energy: -145.794780 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -556.767828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.767828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.468513 (E_RNA) where: Base-Base interactions energy: -405.326 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.288 local terms energy: -151.854418 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -494.880736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.880736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.434139 (E_RNA) where: Base-Base interactions energy: -360.802 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.292 local terms energy: -135.340422 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -39.704 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: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -608.371155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.371155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.810341 (E_RNA) where: Base-Base interactions energy: -441.202 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.000 local terms energy: -167.608422 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -608.653456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.331175 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.000 local terms energy: -167.703508 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.886 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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -595.486661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674754 (E_RNA) where: Base-Base interactions energy: -439.649 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.000 local terms energy: -156.024981 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -593.589910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.589910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.040813 (E_RNA) where: Base-Base interactions energy: -443.003 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.012 local terms energy: -151.025891 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -585.495088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.495088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288173 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.289 local terms energy: -156.437923 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -579.339730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.339730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423281 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.290 local terms energy: -154.743096 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -46.768 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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -560.432213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.432213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.069627 (E_RNA) where: Base-Base interactions energy: -410.028 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.000 local terms energy: -151.041857 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -567.648603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.648603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.114503 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.002 local terms energy: -149.899005 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -48.435 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -556.864679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.864679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.192372 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.479 local terms energy: -133.353771 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -507.952270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.952270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.563679 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -141.234 Base-Backbone interact. energy: 0.350 local terms energy: -124.674428 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -611.447045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.447045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.764519 (E_RNA) where: Base-Base interactions energy: -445.946 where: short stacking energy: -169.416 Base-Backbone interact. energy: 0.066 local terms energy: -165.962112 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -604.143274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.143274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.637495 (E_RNA) where: Base-Base interactions energy: -444.156 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.003 local terms energy: -160.479218 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.232 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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -602.920072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.920072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088959 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.002 local terms energy: -169.429505 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -591.722868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.722868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261303 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.122 local terms energy: -151.550347 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -583.112774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.388493 (E_RNA) where: Base-Base interactions energy: -427.345 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.001 local terms energy: -156.042534 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -560.561350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.838347 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.575 local terms energy: -144.222317 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -575.772351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.443050 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.282 local terms energy: -155.082114 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -574.563287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345776 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.001 local terms energy: -150.491208 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.027 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -565.532102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.532102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.723958 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.005 local terms energy: -146.672039 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -510.579965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.579965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.339974 (E_RNA) where: Base-Base interactions energy: -382.544 where: short stacking energy: -142.304 Base-Backbone interact. energy: -0.054 local terms energy: -128.741592 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -608.584434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.584434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.692140 (E_RNA) where: Base-Base interactions energy: -446.872 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.000 local terms energy: -161.820210 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -604.147809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.147809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.721235 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.329 local terms energy: -172.965196 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -593.236212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804488 (E_RNA) where: Base-Base interactions energy: -438.463 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.001 local terms energy: -155.749188 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -595.190188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.190188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.329141 (E_RNA) where: Base-Base interactions energy: -437.314 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.002 local terms energy: -158.013745 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -572.854738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.854738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.041415 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.003 local terms energy: -151.540755 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -581.364897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.047552 (E_RNA) where: Base-Base interactions energy: -440.372 where: short stacking energy: -173.456 Base-Backbone interact. energy: -0.002 local terms energy: -142.211076 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -572.696577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.696577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.853735 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.174 local terms energy: -145.719790 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -572.241595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.241595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.435393 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.009 local terms energy: -148.352516 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -562.701819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.948145 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.123 local terms energy: -142.697474 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 1.246 (S_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: 150 Temperature: 1.350000 Total energy: -518.194514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.194514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.731122 (E_RNA) where: Base-Base interactions energy: -388.780 where: short stacking energy: -150.072 Base-Backbone interact. energy: 1.537 local terms energy: -131.487745 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -44.911 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: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -617.430370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.430370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.786804 (E_RNA) where: Base-Base interactions energy: -447.748 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.213 local terms energy: -169.825841 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -606.893269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.893269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.332873 (E_RNA) where: Base-Base interactions energy: -443.612 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.045 local terms energy: -164.130761 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -596.944748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.481991 (E_RNA) where: Base-Base interactions energy: -432.102 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.057 local terms energy: -165.815438 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -584.622609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.622609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.903171 (E_RNA) where: Base-Base interactions energy: -433.279 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.012 local terms energy: -151.612075 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -46.616 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: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -590.268700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596755 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.004 local terms energy: -159.402795 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.328 (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: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -578.580756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.672260 (E_RNA) where: Base-Base interactions energy: -431.965 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.001 local terms energy: -146.706167 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -570.694709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.694709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.360691 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.009 local terms energy: -148.130135 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -48.554 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: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -573.433131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.677301 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.000 local terms energy: -148.838199 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -557.957867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.957867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.749961 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.008 local terms energy: -143.881873 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.656 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: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -502.660285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.660285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.844796 (E_RNA) where: Base-Base interactions energy: -376.997 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.010 local terms energy: -126.837514 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -609.264116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.264116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.830295 (E_RNA) where: Base-Base interactions energy: -437.412 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.212 local terms energy: -172.335590 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -602.146717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.146717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.452261 (E_RNA) where: Base-Base interactions energy: -443.370 where: short stacking energy: -173.604 Base-Backbone interact. energy: -0.003 local terms energy: -159.080024 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -597.064227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.064227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.331844 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.001 local terms energy: -160.119533 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -591.821485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.821485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.946335 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.006 local terms energy: -158.231915 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -587.115602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434781 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.004 local terms energy: -164.234225 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.319 (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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -579.979090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.979090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.256457 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.003 local terms energy: -150.091641 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -574.150255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.885012 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.217 local terms energy: -157.003187 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -46.113 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: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -548.474416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.474416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.298954 (E_RNA) where: Base-Base interactions energy: -410.143 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.008 local terms energy: -139.148414 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -560.032435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.032435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.180415 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.016 local terms energy: -139.877681 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -530.042598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.042598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.335480 (E_RNA) where: Base-Base interactions energy: -410.335 where: short stacking energy: -149.187 Base-Backbone interact. energy: 1.715 local terms energy: -121.716079 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -40.892 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: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -608.173740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.173740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.204948 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.003 local terms energy: -164.071228 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -602.557874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.557874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.793531 (E_RNA) where: Base-Base interactions energy: -441.657 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.004 local terms energy: -161.132090 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -52.042 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -592.786456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.786456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156991 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.001 local terms energy: -156.173566 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -594.651228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.651228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807732 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.159 local terms energy: -154.437587 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -589.219967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.219967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.762236 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.000 local terms energy: -156.746370 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -580.414021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924096 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.008 local terms energy: -151.694225 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -576.487717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.487717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810199 (E_RNA) where: Base-Base interactions energy: -428.517 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.046 local terms energy: -148.247288 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -561.451047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.451047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.033744 (E_RNA) where: Base-Base interactions energy: -412.724 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.002 local terms energy: -149.307809 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -548.979042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.979042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.242775 (E_RNA) where: Base-Base interactions energy: -417.120 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.123 local terms energy: -131.999626 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -513.311508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.311508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.415438 (E_RNA) where: Base-Base interactions energy: -386.926 where: short stacking energy: -149.980 Base-Backbone interact. energy: 1.081 local terms energy: -128.571118 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -40.327 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: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -609.111735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.111735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.363695 (E_RNA) where: Base-Base interactions energy: -441.244 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.004 local terms energy: -168.115639 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -610.016902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.016902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.035056 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.123 local terms energy: -166.276048 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -598.065278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.065278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.184981 (E_RNA) where: Base-Base interactions energy: -445.578 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.002 local terms energy: -152.605459 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -597.110458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.110458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.360925 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.000 local terms energy: -160.914472 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -585.551449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.551449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070950 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.028 local terms energy: -150.244787 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -585.641569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.641569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235119 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.000 local terms energy: -154.413695 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -48.874 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: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -569.943948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.943948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.732182 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.004 local terms energy: -142.229071 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -569.291463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.291463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477939 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.004 local terms energy: -138.019888 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -535.081557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.081557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.834428 (E_RNA) where: Base-Base interactions energy: -394.378 where: short stacking energy: -146.105 Base-Backbone interact. energy: -0.122 local terms energy: -141.334216 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -503.360520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.360520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.975921 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -133.184 Base-Backbone interact. energy: -0.058 local terms energy: -137.343910 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -40.338 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: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -609.306513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.306513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.455997 (E_RNA) where: Base-Base interactions energy: -448.890 where: short stacking energy: -174.424 Base-Backbone interact. energy: 1.300 local terms energy: -161.865912 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -597.285431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.285431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.675495 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.215 local terms energy: -158.072872 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.429 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -594.877741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.877741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374689 (E_RNA) where: Base-Base interactions energy: -429.034 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.000 local terms energy: -167.334395 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -590.535880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.535880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.819971 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.001 local terms energy: -156.449342 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -578.512404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.512404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.835040 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.008 local terms energy: -142.398074 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -589.673686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.673686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826548 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.002 local terms energy: -152.309258 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -573.859055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.859055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.135013 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.027 local terms energy: -147.760212 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -563.176638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.176638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.470078 (E_RNA) where: Base-Base interactions energy: -418.899 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.001 local terms energy: -144.570248 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -543.296315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.296315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.111404 (E_RNA) where: Base-Base interactions energy: -408.830 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.001 local terms energy: -135.798936 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -511.166448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.166448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.168428 (E_RNA) where: Base-Base interactions energy: -384.962 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.401 local terms energy: -126.805292 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -42.337 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -612.474001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.474001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.757122 (E_RNA) where: Base-Base interactions energy: -444.647 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.002 local terms energy: -168.107736 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -603.101005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.101005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.351721 (E_RNA) where: Base-Base interactions energy: -441.262 where: short stacking energy: -174.173 Base-Backbone interact. energy: -0.436 local terms energy: -161.654422 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.388 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: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -618.735362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.735362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.001940 (E_RNA) where: Base-Base interactions energy: -444.086 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.000 local terms energy: -174.915112 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -595.688835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.688835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038085 (E_RNA) where: Base-Base interactions energy: -442.028 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.018 local terms energy: -153.992780 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -584.108781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.108781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390640 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.412 local terms energy: -144.347739 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -579.604183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.604183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.999978 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -159.420 Base-Backbone interact. energy: 1.110 local terms energy: -152.837640 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -573.643828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.643828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325459 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.016 local terms energy: -150.412652 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -47.197 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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -555.114986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.308219 (E_RNA) where: Base-Base interactions energy: -410.717 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.242 local terms energy: -144.348894 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -550.651431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.651431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.102207 (E_RNA) where: Base-Base interactions energy: -412.108 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.006 local terms energy: -138.988581 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -501.940919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.940919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.770823 (E_RNA) where: Base-Base interactions energy: -369.857 where: short stacking energy: -140.642 Base-Backbone interact. energy: -0.314 local terms energy: -132.600149 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -609.305124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.305124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.652091 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.003 local terms energy: -170.260925 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -605.923522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.305889 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.129 local terms energy: -166.885533 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -592.138287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.138287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.410714 (E_RNA) where: Base-Base interactions energy: -436.866 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.002 local terms energy: -155.543178 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -587.105722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.105722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.225627 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.538 local terms energy: -152.203163 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -589.297111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.297111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.781847 (E_RNA) where: Base-Base interactions energy: -437.326 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.289 local terms energy: -152.166768 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -593.721287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.721287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010049 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.009 local terms energy: -159.117848 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -574.258396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.258396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594405 (E_RNA) where: Base-Base interactions energy: -421.263 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.000 local terms energy: -153.331462 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -561.015932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.891799 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.001 local terms energy: -154.993685 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -567.069854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.069854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.145440 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.004 local terms energy: -153.683715 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -517.358334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.358334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.245014 (E_RNA) where: Base-Base interactions energy: -389.618 where: short stacking energy: -149.458 Base-Backbone interact. energy: 0.433 local terms energy: -129.059423 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -44.416 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: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -611.005564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.005564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.357843 (E_RNA) where: Base-Base interactions energy: -449.521 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.001 local terms energy: -161.835417 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -603.368629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.546033 (E_RNA) where: Base-Base interactions energy: -441.998 where: short stacking energy: -173.841 Base-Backbone interact. energy: -0.001 local terms energy: -161.547393 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -594.781792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.781792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.872894 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.279 local terms energy: -157.757212 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -580.707823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.707823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958849 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.001 local terms energy: -152.647801 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -578.064103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.064103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380468 (E_RNA) where: Base-Base interactions energy: -438.147 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.002 local terms energy: -140.231515 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -47.732 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -582.140660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.331487 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.002 local terms energy: -155.523787 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -579.469694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.469694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592764 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.006 local terms energy: -148.951671 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -563.090677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.090677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.391894 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.157 local terms energy: -146.527213 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -521.915665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.915665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.514922 (E_RNA) where: Base-Base interactions energy: -382.867 where: short stacking energy: -150.041 Base-Backbone interact. energy: 0.498 local terms energy: -141.146098 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -548.429458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.429458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.899609 (E_RNA) where: Base-Base interactions energy: -398.445 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.002 local terms energy: -150.452335 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -607.343045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.343045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.462956 (E_RNA) where: Base-Base interactions energy: -447.846 where: short stacking energy: -174.084 Base-Backbone interact. energy: -0.257 local terms energy: -159.359790 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -605.713378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.713378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.791115 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.000 local terms energy: -165.766328 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -598.219554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.219554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594005 (E_RNA) where: Base-Base interactions energy: -441.677 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.043 local terms energy: -156.874679 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -50.267 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -589.973457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.973457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018948 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -168.600 Base-Backbone interact. energy: 0.841 local terms energy: -152.338742 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -566.015390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.015390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334773 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.026 local terms energy: -147.353060 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -579.441344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.441344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.724797 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.633 local terms energy: -155.425720 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -576.927026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.476648 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.577 local terms energy: -150.310718 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -563.292146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.292146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412090 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.159 local terms energy: -150.188148 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -512.948024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.948024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.663538 (E_RNA) where: Base-Base interactions energy: -384.770 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.019 local terms energy: -128.873838 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -562.110111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.110111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.351302 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.123 local terms energy: -140.819788 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -49.708 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -610.881543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.881543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.146693 (E_RNA) where: Base-Base interactions energy: -450.197 where: short stacking energy: -176.847 Base-Backbone interact. energy: -0.002 local terms energy: -161.068190 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -602.447034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.447034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.632542 (E_RNA) where: Base-Base interactions energy: -445.356 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.001 local terms energy: -157.275689 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -595.759299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.991549 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.002 local terms energy: -155.319799 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -597.506145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.506145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.789820 (E_RNA) where: Base-Base interactions energy: -426.194 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.001 local terms energy: -171.595226 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -53.784 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -589.315008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.315008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.715882 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.002 local terms energy: -161.372487 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -50.759 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -569.645865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.645865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826442 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.243 local terms energy: -140.614204 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -554.009500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.009500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.421666 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.023 local terms energy: -147.029133 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -47.934 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: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -569.256126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.256126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.422418 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.935 local terms energy: -143.545584 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -570.078258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393293 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.000 local terms energy: -152.883131 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -522.760896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.760896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.310148 (E_RNA) where: Base-Base interactions energy: -388.860 where: short stacking energy: -147.977 Base-Backbone interact. energy: -0.007 local terms energy: -134.442977 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -611.908885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.908885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.050376 (E_RNA) where: Base-Base interactions energy: -446.823 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.008 local terms energy: -165.218941 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -610.195077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.195077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.361252 (E_RNA) where: Base-Base interactions energy: -445.094 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.131 local terms energy: -165.135786 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -603.160560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.160560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.577237 (E_RNA) where: Base-Base interactions energy: -445.857 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.001 local terms energy: -157.719325 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -596.943212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148623 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.001 local terms energy: -165.379926 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -598.685401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.053587 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.005 local terms energy: -160.421150 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -571.600857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.600857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.773714 (E_RNA) where: Base-Base interactions energy: -426.495 where: short stacking energy: -161.802 Base-Backbone interact. energy: 1.259 local terms energy: -146.537450 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -568.159319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.337011 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.003 local terms energy: -144.225003 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -577.812537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.987061 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.013 local terms energy: -150.265231 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -562.841162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.841162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.337032 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.010 local terms energy: -144.672621 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -520.969965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.969965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.350190 (E_RNA) where: Base-Base interactions energy: -391.870 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.011 local terms energy: -130.469445 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -611.666452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.666452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.067544 (E_RNA) where: Base-Base interactions energy: -447.110 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.157 local terms energy: -164.800089 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -600.174658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.174658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400028 (E_RNA) where: Base-Base interactions energy: -441.223 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.043 local terms energy: -159.133686 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -600.811238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.811238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.987470 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.587 local terms energy: -163.250497 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -591.036841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.036841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.182134 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -173.254 Base-Backbone interact. energy: -0.005 local terms energy: -148.532188 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -590.613957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.613957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.919508 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.001 local terms energy: -154.819511 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -577.829557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.829557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.544840 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.675 local terms energy: -149.121856 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.478 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: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -569.131428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.131428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.265450 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.001 local terms energy: -142.755502 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -572.158863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.158863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565563 (E_RNA) where: Base-Base interactions energy: -418.767 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.001 local terms energy: -153.798121 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -555.880437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.275772 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.001 local terms energy: -145.405729 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -523.159816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.159816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.004298 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.585 local terms energy: -135.914562 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -40.158 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -611.463008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.463008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.654164 (E_RNA) where: Base-Base interactions energy: -446.467 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.001 local terms energy: -165.185780 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -597.544574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.592428 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.245 local terms energy: -154.982698 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -598.444717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.444717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790238 (E_RNA) where: Base-Base interactions energy: -432.269 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.321 local terms energy: -166.199548 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -584.542824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.542824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.799631 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -175.493 Base-Backbone interact. energy: -0.001 local terms energy: -145.557774 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -587.535736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.535736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830449 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.160 local terms energy: -154.578218 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -572.915243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.915243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.208420 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.158 local terms energy: -147.381921 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -563.367156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.367156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575823 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.001 local terms energy: -144.789272 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -566.120122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.120122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271564 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.249 local terms energy: -143.120003 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -551.201282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.201282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.608699 (E_RNA) where: Base-Base interactions energy: -416.981 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.126 local terms energy: -134.501064 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -507.362700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.362700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.027698 (E_RNA) where: Base-Base interactions energy: -385.704 where: short stacking energy: -142.350 Base-Backbone interact. energy: -0.037 local terms energy: -122.286374 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -40.844 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -608.548182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.548182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.790182 (E_RNA) where: Base-Base interactions energy: -435.560 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.000 local terms energy: -173.229419 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -52.963 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -599.647994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.647994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847277 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.066 local terms energy: -170.192221 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -600.655124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.655124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.942229 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.001 local terms energy: -160.205097 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -585.573756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.183081 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.142 local terms energy: -157.358440 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -586.868023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.868023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.289273 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.003 local terms energy: -153.511024 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -589.565509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.904879 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.001 local terms energy: -161.148166 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -554.590834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.590834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.818251 (E_RNA) where: Base-Base interactions energy: -413.279 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.575 local terms energy: -140.963859 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -561.861005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.861005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.919873 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.239 local terms energy: -143.745397 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -566.141076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.141076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.485582 (E_RNA) where: Base-Base interactions energy: -432.324 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.003 local terms energy: -134.157928 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -512.484198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.484198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.935705 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.006 local terms energy: -119.588975 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -40.365 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: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -610.076185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.076185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.167526 (E_RNA) where: Base-Base interactions energy: -441.338 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.527 local terms energy: -168.301877 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -609.962273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.962273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.199398 (E_RNA) where: Base-Base interactions energy: -457.030 where: short stacking energy: -173.988 Base-Backbone interact. energy: -0.001 local terms energy: -153.167697 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -586.418545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.418545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784415 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.036 local terms energy: -162.835792 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -603.235115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.235115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.644853 (E_RNA) where: Base-Base interactions energy: -440.920 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.044 local terms energy: -162.681603 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.000 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -577.422944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.422944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.184391 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.003 local terms energy: -147.824020 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.317 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: 165 Temperature: 1.150000 Total energy: -579.220697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.220697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430013 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.074 local terms energy: -155.507570 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -558.573964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.573964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.873670 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.044 local terms energy: -140.459370 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -566.608456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.608456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.844101 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.627 local terms energy: -151.119423 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.965 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -567.253140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.253140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282340 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.001 local terms energy: -156.540035 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -510.119527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.119527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.679043 (E_RNA) where: Base-Base interactions energy: -386.221 where: short stacking energy: -144.671 Base-Backbone interact. energy: 3.739 local terms energy: -128.197635 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -40.203 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -602.521900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.521900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.686478 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.157 local terms energy: -164.943747 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.369 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -602.965635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.179923 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.015 local terms energy: -164.069581 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -49.204 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -599.969023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.969023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.188002 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.165 local terms energy: -163.298765 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -585.176179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633339 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.079 local terms energy: -159.497423 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -50.598 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -594.718232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.718232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.850724 (E_RNA) where: Base-Base interactions energy: -429.502 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.000 local terms energy: -165.348035 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -580.852343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236846 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.002 local terms energy: -151.915621 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -48.887 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: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -575.214037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.358559 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.004 local terms energy: -149.800092 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -568.024611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.024611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590447 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.724 local terms energy: -137.848901 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -551.695463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.062660 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -149.825 Base-Backbone interact. energy: -0.002 local terms energy: -138.442770 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -509.048591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.048591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.873232 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -141.828 Base-Backbone interact. energy: 0.651 local terms energy: -125.301621 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -40.346 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: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -620.794917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.794917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.041591 (E_RNA) where: Base-Base interactions energy: -453.020 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.001 local terms energy: -168.020573 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -612.354284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.354284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.500680 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.002 local terms energy: -172.437029 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -596.734469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.218148 (E_RNA) where: Base-Base interactions energy: -443.961 where: short stacking energy: -173.737 Base-Backbone interact. energy: -0.000 local terms energy: -153.256381 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -592.132621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.132621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.283702 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.000 local terms energy: -159.369129 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -581.503662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.503662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.857223 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.010 local terms energy: -160.777487 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -570.595943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.044114 (E_RNA) where: Base-Base interactions energy: -424.056 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.081 local terms energy: -149.183270 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -574.758938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.758938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.166290 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.001 local terms energy: -146.641356 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -48.271 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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -554.865075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.865075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.147239 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.002 local terms energy: -140.733625 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -564.844645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.844645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.903435 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.000 local terms energy: -148.563818 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -501.132338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.132338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.032459 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -138.852 Base-Backbone interact. energy: 2.093 local terms energy: -122.533054 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -37.587 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -606.548002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181003 (E_RNA) where: Base-Base interactions energy: -441.482 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.001 local terms energy: -165.698005 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -50.908 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: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -607.721516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.721516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.959728 (E_RNA) where: Base-Base interactions energy: -446.419 where: short stacking energy: -175.595 Base-Backbone interact. energy: -0.001 local terms energy: -161.539141 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -593.180621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.180621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.484561 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.001 local terms energy: -157.540084 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -585.212259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.371454 (E_RNA) where: Base-Base interactions energy: -431.671 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.713 local terms energy: -153.987135 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -593.934832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.934832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165585 (E_RNA) where: Base-Base interactions energy: -432.261 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.577 local terms energy: -161.327617 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -572.429361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.429361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.342836 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.007 local terms energy: -154.243156 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -52.527 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: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -570.260506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.260506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.788851 (E_RNA) where: Base-Base interactions energy: -422.387 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.014 local terms energy: -148.387774 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.511 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: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -560.741225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.741225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.920778 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.001 local terms energy: -147.206221 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -571.843731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.016166 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.421 local terms energy: -151.167988 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -516.357807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.357807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.418695 (E_RNA) where: Base-Base interactions energy: -401.298 where: short stacking energy: -148.836 Base-Backbone interact. energy: 4.009 local terms energy: -119.129939 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -608.750587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.750587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.182457 (E_RNA) where: Base-Base interactions energy: -444.195 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.414 local terms energy: -164.573634 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.902 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: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -605.804385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.804385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133444 (E_RNA) where: Base-Base interactions energy: -429.989 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.001 local terms energy: -176.143617 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -594.038208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274065 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.001 local terms energy: -167.260096 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -582.111800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561356 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.001 local terms energy: -147.168609 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -578.446904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.714701 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.012 local terms energy: -153.814895 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -573.247200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.247200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.624567 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.001 local terms energy: -151.544665 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -46.941 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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -576.388929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.388929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.872879 (E_RNA) where: Base-Base interactions energy: -433.838 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.012 local terms energy: -143.391922 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -555.056666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.056666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417470 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.639 local terms energy: -138.597920 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -570.515339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409918 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.005 local terms energy: -155.318128 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -47.311 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: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -509.315583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.315583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.765693 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -144.815 Base-Backbone interact. energy: 0.315 local terms energy: -129.226927 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -602.724226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.724226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.791906 (E_RNA) where: Base-Base interactions energy: -446.815 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.042 local terms energy: -155.934939 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -611.196906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.196906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.359909 (E_RNA) where: Base-Base interactions energy: -445.777 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.001 local terms energy: -165.581957 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -602.451645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.451645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.559640 (E_RNA) where: Base-Base interactions energy: -444.445 where: short stacking energy: -172.143 Base-Backbone interact. energy: 0.011 local terms energy: -158.125624 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -587.448056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.448056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868147 (E_RNA) where: Base-Base interactions energy: -436.832 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.041 local terms energy: -151.290834 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -591.090351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.090351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350723 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.001 local terms energy: -151.103773 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.626 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: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -575.156956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.156956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019068 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.003 local terms energy: -148.580788 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.015 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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -583.995191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.065692 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.000 local terms energy: -145.242017 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -559.222470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603663 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.244 local terms energy: -140.788313 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.381 (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: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -557.488082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.488082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.777907 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.583 local terms energy: -135.133901 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -514.865589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.865589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.618270 (E_RNA) where: Base-Base interactions energy: -401.301 where: short stacking energy: -150.439 Base-Backbone interact. energy: 0.922 local terms energy: -115.238820 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -601.951273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.951273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200830 (E_RNA) where: Base-Base interactions energy: -446.411 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.002 local terms energy: -155.787987 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -602.722290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.722290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.986446 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.000 local terms energy: -168.672750 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -49.793 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -598.676979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.676979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.160840 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.001 local terms energy: -163.174615 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.688 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -594.323149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.323149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.418496 (E_RNA) where: Base-Base interactions energy: -431.016 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.003 local terms energy: -163.399336 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -592.315859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.315859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.451405 (E_RNA) where: Base-Base interactions energy: -441.318 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.004 local terms energy: -151.129408 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -582.503413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.039560 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.500 local terms energy: -156.175463 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -556.717205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.717205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.904734 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.005 local terms energy: -133.918653 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -49.428 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -568.238918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.727871 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.280 local terms energy: -156.507946 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -49.806 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: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -562.166293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.166293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571220 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.000 local terms energy: -137.673161 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -507.353491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.353491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.974534 (E_RNA) where: Base-Base interactions energy: -385.143 where: short stacking energy: -145.109 Base-Backbone interact. energy: 0.196 local terms energy: -123.026677 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -606.605024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018299 (E_RNA) where: Base-Base interactions energy: -450.577 where: short stacking energy: -174.225 Base-Backbone interact. energy: -0.002 local terms energy: -156.438790 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -600.501565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.501565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.641682 (E_RNA) where: Base-Base interactions energy: -445.206 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.001 local terms energy: -155.434866 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -590.355082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638787 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.004 local terms energy: -159.981249 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -590.715530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.715530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198951 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.000 local terms energy: -153.690455 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.698 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: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -592.804495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.804495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.484277 (E_RNA) where: Base-Base interactions energy: -436.052 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.160 local terms energy: -157.271849 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -51.304 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: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -573.446930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984884 (E_RNA) where: Base-Base interactions energy: -426.590 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.000 local terms energy: -148.218539 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -576.879079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.879079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.362140 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.172 local terms energy: -151.422518 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.083 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -553.516466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.516466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116033 (E_RNA) where: Base-Base interactions energy: -419.268 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.721 local terms energy: -134.126740 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -45.584 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: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -536.364809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.364809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.920083 (E_RNA) where: Base-Base interactions energy: -406.388 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.942 local terms energy: -129.589943 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -45.004 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: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -558.936261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.936261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831585 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.312 local terms energy: -141.903644 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -48.298 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: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -601.968600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.217709 (E_RNA) where: Base-Base interactions energy: -448.510 where: short stacking energy: -174.622 Base-Backbone interact. energy: -0.002 local terms energy: -153.706237 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -607.100674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.100674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.306954 (E_RNA) where: Base-Base interactions energy: -441.047 where: short stacking energy: -165.987 Base-Backbone interact. energy: 0.715 local terms energy: -166.974643 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -598.732055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.732055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.342231 (E_RNA) where: Base-Base interactions energy: -443.080 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.009 local terms energy: -156.252812 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.892 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: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -597.585821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.585821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940638 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.041 local terms energy: -157.523702 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -48.960 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: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -572.466386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.466386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.214972 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.787 local terms energy: -151.206200 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -592.341217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.341217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080415 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -168.090 Base-Backbone interact. energy: 0.033 local terms energy: -156.763088 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -51.338 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: 173 Temperature: 1.200000 Total energy: -574.419876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673624 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.002 local terms energy: -156.333379 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -531.559046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.559046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.872437 (E_RNA) where: Base-Base interactions energy: -395.332 where: short stacking energy: -145.845 Base-Backbone interact. energy: 0.491 local terms energy: -137.030647 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -43.977 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -555.094272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.094272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.446614 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.048 local terms energy: -136.665319 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -549.837338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.837338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.107414 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.122 local terms energy: -136.058585 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -608.100240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.100240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.353079 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.045 local terms energy: -166.210337 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -602.585050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.585050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.650585 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.001 local terms energy: -159.519798 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -601.445627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.445627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.678349 (E_RNA) where: Base-Base interactions energy: -436.495 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.006 local terms energy: -165.177359 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -596.940350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.024280 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.005 local terms energy: -162.846314 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.553 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: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -597.400648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.400648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169470 (E_RNA) where: Base-Base interactions energy: -441.979 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.002 local terms energy: -156.188839 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -583.239508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637138 (E_RNA) where: Base-Base interactions energy: -430.482 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.003 local terms energy: -153.260355 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -563.546733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.546733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.886892 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.577 local terms energy: -142.386440 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -526.836403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.836403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.520972 (E_RNA) where: Base-Base interactions energy: -391.392 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.678 local terms energy: -135.451061 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -561.244606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510289 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.003 local terms energy: -140.337226 where: bonds (distance) C4'-P energy: -10.369 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -550.602178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.602178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847285 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.280 local terms energy: -138.953927 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -615.710645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.710645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.839775 (E_RNA) where: Base-Base interactions energy: -452.399 where: short stacking energy: -175.982 Base-Backbone interact. energy: 0.007 local terms energy: -163.447799 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -603.851535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115617 (E_RNA) where: Base-Base interactions energy: -435.499 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.522 local terms energy: -168.095021 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -52.237 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: 175 Temperature: 1.000000 Total energy: -596.895499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.457914 (E_RNA) where: Base-Base interactions energy: -445.237 where: short stacking energy: -175.859 Base-Backbone interact. energy: -0.028 local terms energy: -152.192630 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -593.964895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.964895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.175137 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.816 local terms energy: -161.215972 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -602.644645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.103554 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.001 local terms energy: -162.597922 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -578.018697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.018697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245783 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.055 local terms energy: -156.460103 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -564.817388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.889412 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.013 local terms energy: -144.170777 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -578.941947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.941947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.426324 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.003 local terms energy: -152.850810 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -531.154635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.154635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.438025 (E_RNA) where: Base-Base interactions energy: -397.647 where: short stacking energy: -144.203 Base-Backbone interact. energy: 1.923 local terms energy: -135.713887 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -541.797664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.797664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.676868 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -153.397 Base-Backbone interact. energy: 0.140 local terms energy: -140.962426 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -617.852459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.852459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.909429 (E_RNA) where: Base-Base interactions energy: -450.062 where: short stacking energy: -180.793 Base-Backbone interact. energy: -0.002 local terms energy: -169.409333 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -600.945571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.114740 (E_RNA) where: Base-Base interactions energy: -442.034 where: short stacking energy: -168.316 Base-Backbone interact. energy: 0.254 local terms energy: -159.334847 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -603.343265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.343265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.979128 (E_RNA) where: Base-Base interactions energy: -443.050 where: short stacking energy: -174.276 Base-Backbone interact. energy: -0.001 local terms energy: -160.929010 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -52.042 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: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -582.744306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.744306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.928821 (E_RNA) where: Base-Base interactions energy: -429.262 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.001 local terms energy: -153.665736 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -583.745304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.745304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963209 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.007 local terms energy: -156.651417 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -582.565018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.565018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.848490 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.001 local terms energy: -148.545874 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -571.635809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.635809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767321 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.449 local terms energy: -150.573450 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -554.241142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.241142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.547823 (E_RNA) where: Base-Base interactions energy: -404.391 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.043 local terms energy: -150.113445 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -46.869 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: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -566.262716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.262716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.889850 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.055 local terms energy: -144.253890 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -49.970 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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -528.023522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.023522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.432463 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.180 local terms energy: -133.582161 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -41.976 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: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -609.687973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.687973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.934225 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.292 local terms energy: -166.786983 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -600.233101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509479 (E_RNA) where: Base-Base interactions energy: -440.966 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.000 local terms energy: -159.543027 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -612.700509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.700509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.050924 (E_RNA) where: Base-Base interactions energy: -443.750 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.122 local terms energy: -169.178676 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -590.812982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.258165 (E_RNA) where: Base-Base interactions energy: -440.271 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.044 local terms energy: -150.943561 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -46.692 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: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -575.054633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.054633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.673304 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.001 local terms energy: -150.334050 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -46.756 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -598.493347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.493347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.929653 (E_RNA) where: Base-Base interactions energy: -439.789 where: short stacking energy: -172.670 Base-Backbone interact. energy: -0.042 local terms energy: -159.099069 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -572.622077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.622077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917885 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.000 local terms energy: -154.777250 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -553.884495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.884495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.666197 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.003 local terms energy: -132.990700 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -48.864 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: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -552.939200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.939200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.724522 (E_RNA) where: Base-Base interactions energy: -425.329 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.001 local terms energy: -128.621374 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -518.452637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.452637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.744121 (E_RNA) where: Base-Base interactions energy: -391.011 where: short stacking energy: -141.961 Base-Backbone interact. energy: -0.225 local terms energy: -127.508067 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -616.368680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.368680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.594881 (E_RNA) where: Base-Base interactions energy: -443.233 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.122 local terms energy: -174.458614 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -604.087440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.087440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.177512 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.001 local terms energy: -164.782071 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -593.579524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.579524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.045049 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.005 local terms energy: -152.843851 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -49.864 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -594.923438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.923438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.286944 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.013 local terms energy: -164.550190 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.865 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: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -588.083106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.474426 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.001 local terms energy: -151.081171 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -568.939064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.583740 (E_RNA) where: Base-Base interactions energy: -434.837 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.003 local terms energy: -134.743458 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -560.308987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.308987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.583725 (E_RNA) where: Base-Base interactions energy: -413.719 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.038 local terms energy: -146.826897 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -563.427152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723601 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.003 local terms energy: -149.116244 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -48.127 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: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -554.770112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.770112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.891553 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.001 local terms energy: -136.757687 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -527.993331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.993331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.111350 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -151.192 Base-Backbone interact. energy: 3.229 local terms energy: -141.125520 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -615.877731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.877731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.184457 (E_RNA) where: Base-Base interactions energy: -451.056 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.003 local terms energy: -165.125849 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -600.215261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.215261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.882824 (E_RNA) where: Base-Base interactions energy: -443.828 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.415 local terms energy: -156.640606 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.016 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: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -598.868444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103075 (E_RNA) where: Base-Base interactions energy: -440.939 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.407 local terms energy: -157.757203 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -580.096324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.096324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.474408 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.001 local terms energy: -146.409334 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -588.801836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.801836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.106280 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.001 local terms energy: -147.135285 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -582.737040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973668 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.002 local terms energy: -145.484403 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -560.071484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.071484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.685845 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.009 local terms energy: -146.003083 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -563.889808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.889808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.306906 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.001 local terms energy: -144.645417 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -550.368678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.368678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.040095 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.003 local terms energy: -142.209485 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -47.547 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: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -525.830499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.830499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.381488 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -148.942 Base-Backbone interact. energy: 3.460 local terms energy: -131.043464 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -43.718 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: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -615.038272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.038272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.243717 (E_RNA) where: Base-Base interactions energy: -450.281 where: short stacking energy: -175.445 Base-Backbone interact. energy: -0.001 local terms energy: -164.962234 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -594.171505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.363885 (E_RNA) where: Base-Base interactions energy: -438.334 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.002 local terms energy: -156.027825 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -595.728094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.728094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.857257 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.019 local terms energy: -161.559081 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -596.261033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.261033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.629333 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.157 local terms energy: -165.369136 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -579.837069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.837069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.042260 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.003 local terms energy: -154.185549 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -572.203735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.739309 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.002 local terms energy: -146.545029 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -565.415209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.070986 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.003 local terms energy: -145.787263 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -547.084980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.084980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.900612 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.391 local terms energy: -130.325211 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -531.362800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.997639 (E_RNA) where: Base-Base interactions energy: -395.365 where: short stacking energy: -155.330 Base-Backbone interact. energy: 0.517 local terms energy: -137.150199 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -527.742021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.742021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.541006 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.126 local terms energy: -122.918813 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -45.943 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: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -610.532116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.532116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.939777 (E_RNA) where: Base-Base interactions energy: -436.652 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.423 local terms energy: -173.864491 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -609.588149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.588149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.678273 (E_RNA) where: Base-Base interactions energy: -443.638 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.000 local terms energy: -166.039611 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -594.923945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.923945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.073563 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.002 local terms energy: -160.923911 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -594.331494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083932 (E_RNA) where: Base-Base interactions energy: -438.275 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.125 local terms energy: -156.683920 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -49.589 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: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -584.396574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788669 (E_RNA) where: Base-Base interactions energy: -435.944 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.000 local terms energy: -148.844564 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -576.101940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.101940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.549469 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -162.554 Base-Backbone interact. energy: 0.447 local terms energy: -152.152087 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -560.402597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772247 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.632 local terms energy: -141.809210 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -546.176944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.176944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.464429 (E_RNA) where: Base-Base interactions energy: -399.878 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.003 local terms energy: -146.583969 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -550.592143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.683293 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.006 local terms energy: -136.092779 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -544.784824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.784824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.163362 (E_RNA) where: Base-Base interactions energy: -406.368 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.005 local terms energy: -138.791155 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -46.037 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -617.908756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.908756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.342947 (E_RNA) where: Base-Base interactions energy: -448.810 where: short stacking energy: -179.833 Base-Backbone interact. energy: -0.001 local terms energy: -169.532327 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -604.774042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.774042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.840997 (E_RNA) where: Base-Base interactions energy: -442.527 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.022 local terms energy: -162.291742 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -595.776852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.776852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.218647 (E_RNA) where: Base-Base interactions energy: -438.266 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.008 local terms energy: -157.944525 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -604.904291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.904291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.398859 (E_RNA) where: Base-Base interactions energy: -435.760 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.041 local terms energy: -169.598030 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -582.226743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.226743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.328562 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.007 local terms energy: -152.237022 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -579.646721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.646721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007124 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.003 local terms energy: -153.927438 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.524 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: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -572.547768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.547768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.831922 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.001 local terms energy: -145.079777 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -547.513367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.513367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.784841 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -157.211 Base-Backbone interact. energy: 0.011 local terms energy: -135.253737 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -48.807 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -543.099010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.099010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.348706 (E_RNA) where: Base-Base interactions energy: -406.773 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.014 local terms energy: -136.561508 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -557.138377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.138377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.858394 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -160.156 Base-Backbone interact. energy: 0.838 local terms energy: -149.568056 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -611.632370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.632370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.700867 (E_RNA) where: Base-Base interactions energy: -448.517 where: short stacking energy: -174.853 Base-Backbone interact. energy: -0.000 local terms energy: -163.183349 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -602.066111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.066111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.191740 (E_RNA) where: Base-Base interactions energy: -447.275 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.002 local terms energy: -154.915006 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -596.446047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.446047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.739046 (E_RNA) where: Base-Base interactions energy: -445.240 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.004 local terms energy: -151.495436 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -588.356821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755751 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.596 local terms energy: -162.383289 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -579.570309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.570309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133142 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.007 local terms energy: -154.366440 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -580.484567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.484567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.671458 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.002 local terms energy: -150.748236 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -576.031897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346594 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.001 local terms energy: -155.980496 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -578.799654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.799654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123290 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.014 local terms energy: -153.044708 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -550.544454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.544454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.792649 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.003 local terms energy: -138.305082 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -552.580069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.959418 (E_RNA) where: Base-Base interactions energy: -410.050 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.083 local terms energy: -142.826879 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -49.951 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -616.016009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.016009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.303299 (E_RNA) where: Base-Base interactions energy: -458.784 where: short stacking energy: -178.667 Base-Backbone interact. energy: -0.000 local terms energy: -157.519575 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -603.935195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.935195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.010311 (E_RNA) where: Base-Base interactions energy: -449.483 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.000 local terms energy: -154.526740 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -602.720281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.720281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.955282 (E_RNA) where: Base-Base interactions energy: -437.576 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.001 local terms energy: -165.378516 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -598.231095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.231095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556311 (E_RNA) where: Base-Base interactions energy: -437.024 where: short stacking energy: -174.622 Base-Backbone interact. energy: -0.002 local terms energy: -161.530786 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -51.200 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: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -588.939535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.939535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187062 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.001 local terms energy: -154.853887 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -574.539212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.539212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.648296 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.004 local terms energy: -145.423038 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -565.452858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.295506 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.743 local terms energy: -162.607785 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -568.513061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.513061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015260 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.169 local terms energy: -140.011466 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -550.276696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.276696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.008080 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.045 local terms energy: -139.963726 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -48.884 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: 184 Temperature: 1.350000 Total energy: -544.243913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.243913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.894558 (E_RNA) where: Base-Base interactions energy: -410.306 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.004 local terms energy: -134.584864 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -48.001 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: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -614.795831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.795831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.940586 (E_RNA) where: Base-Base interactions energy: -449.916 where: short stacking energy: -177.587 Base-Backbone interact. energy: -0.001 local terms energy: -165.023863 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -599.682118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.682118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.857840 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.042 local terms energy: -156.417704 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -596.185839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.185839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.544270 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.042 local terms energy: -158.380051 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -589.835486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079802 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.081 local terms energy: -161.267429 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -578.557553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.557553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.240750 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.123 local terms energy: -157.963295 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -567.458742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.458742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715275 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.006 local terms energy: -143.203659 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -570.367821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856807 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.028 local terms energy: -146.697754 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -49.213 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: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -561.668548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.668548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.127259 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.001 local terms energy: -146.176949 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.053 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: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -544.249021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.249021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.582233 (E_RNA) where: Base-Base interactions energy: -412.521 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.239 local terms energy: -131.822656 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -548.393610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.393610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.827981 (E_RNA) where: Base-Base interactions energy: -423.184 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.046 local terms energy: -125.598525 where: bonds (distance) C4'-P energy: -3.621 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -612.262847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.262847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.476346 (E_RNA) where: Base-Base interactions energy: -450.320 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.001 local terms energy: -162.154651 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -607.957675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.957675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.140680 (E_RNA) where: Base-Base interactions energy: -446.344 where: short stacking energy: -173.528 Base-Backbone interact. energy: -0.123 local terms energy: -161.672891 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -599.338965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.338965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.474099 (E_RNA) where: Base-Base interactions energy: -440.217 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.002 local terms energy: -159.255653 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -594.916188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.916188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767349 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.002 local terms energy: -155.604283 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -50.775 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -576.715960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.715960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117500 (E_RNA) where: Base-Base interactions energy: -428.621 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.488 local terms energy: -148.007784 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -576.495358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685482 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.005 local terms energy: -157.894616 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -560.374761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.374761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.119268 (E_RNA) where: Base-Base interactions energy: -412.213 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.001 local terms energy: -148.905793 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -563.795620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.795620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144421 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.001 local terms energy: -151.580666 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -555.223589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.223589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456230 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.063 local terms energy: -144.839047 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -551.443606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.443606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096028 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.002 local terms energy: -145.683119 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -46.346 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.981762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.981762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.287453 (E_RNA) where: Base-Base interactions energy: -450.505 where: short stacking energy: -174.634 Base-Backbone interact. energy: -0.002 local terms energy: -158.779648 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -599.208703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.208703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.453180 (E_RNA) where: Base-Base interactions energy: -450.169 where: short stacking energy: -175.774 Base-Backbone interact. energy: -0.157 local terms energy: -149.367252 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -599.933919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.933919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102557 (E_RNA) where: Base-Base interactions energy: -435.110 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.098 local terms energy: -164.894302 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -597.541961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.737358 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.001 local terms energy: -165.276466 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -561.565764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.787529 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.006 local terms energy: -143.535691 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -46.911 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -567.450755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.450755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797261 (E_RNA) where: Base-Base interactions energy: -417.648 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.294 local terms energy: -149.855691 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -576.295227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041828 (E_RNA) where: Base-Base interactions energy: -422.274 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.002 local terms energy: -154.766029 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -557.403217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.403217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.008413 (E_RNA) where: Base-Base interactions energy: -405.644 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.003 local terms energy: -152.361250 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -561.439628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.439628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.254243 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.005 local terms energy: -134.126259 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -546.418204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.418204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.003068 (E_RNA) where: Base-Base interactions energy: -399.707 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.468 local terms energy: -146.827817 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -607.540527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.540527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.902915 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.290 local terms energy: -173.618963 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -48.724 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: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -595.038714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.038714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.217351 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.001 local terms energy: -149.670823 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -597.014347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.184542 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.000 local terms energy: -169.481002 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -590.246044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.628519 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.007 local terms energy: -154.857964 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -576.579206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.579206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.880727 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.004 local terms energy: -154.078233 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -566.167079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.167079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.743941 (E_RNA) where: Base-Base interactions energy: -422.894 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.001 local terms energy: -143.848454 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -45.015 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -558.368983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.368983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.886545 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.244 local terms energy: -139.933598 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -567.031269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.031269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.646515 (E_RNA) where: Base-Base interactions energy: -411.421 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.855 local terms energy: -155.370949 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -51.075 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: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -558.446449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.446449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.723290 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.002 local terms energy: -140.421499 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -8.993 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -563.595912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.595912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.119717 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.003 local terms energy: -133.372716 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -608.463523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.463523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.727483 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.001 local terms energy: -167.624254 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -603.066204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.066204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.144974 (E_RNA) where: Base-Base interactions energy: -445.602 where: short stacking energy: -173.738 Base-Backbone interact. energy: -0.001 local terms energy: -157.542640 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -594.807462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167304 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.248 local terms energy: -157.871299 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -587.452297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.452297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676847 (E_RNA) where: Base-Base interactions energy: -434.628 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.001 local terms energy: -153.048274 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -590.076324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.076324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682086 (E_RNA) where: Base-Base interactions energy: -433.447 where: short stacking energy: -173.439 Base-Backbone interact. energy: -0.009 local terms energy: -157.225504 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -568.891497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.891497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.134346 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.164 local terms energy: -155.589664 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -565.455506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.455506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.950806 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.001 local terms energy: -152.665943 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -549.383430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.383430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.112671 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.002 local terms energy: -143.507194 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -567.100553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504475 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -164.739 Base-Backbone interact. energy: 0.301 local terms energy: -153.105041 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -545.409802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.409802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.568852 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.052 local terms energy: -125.209702 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.159 (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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -608.216149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.216149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376652 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.005 local terms energy: -167.117034 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -604.815909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.815909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.093068 (E_RNA) where: Base-Base interactions energy: -447.683 where: short stacking energy: -174.526 Base-Backbone interact. energy: 0.405 local terms energy: -157.815727 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -587.411274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.411274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104640 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.001 local terms energy: -154.487463 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -588.523149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204483 (E_RNA) where: Base-Base interactions energy: -432.703 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.100 local terms energy: -157.958884 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -589.313996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.313996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.066165 (E_RNA) where: Base-Base interactions energy: -431.236 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.003 local terms energy: -158.826465 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -47.391 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -569.993760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.993760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367223 (E_RNA) where: Base-Base interactions energy: -426.557 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.454 local terms energy: -143.356194 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -46.133 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: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -571.760909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.760909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.097544 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.017 local terms energy: -158.016094 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.320 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: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -556.237265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.237265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.482255 (E_RNA) where: Base-Base interactions energy: -411.149 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.003 local terms energy: -145.329919 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -544.289893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.289893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.643140 (E_RNA) where: Base-Base interactions energy: -398.040 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.004 local terms energy: -146.599090 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -48.395 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -549.577440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.577440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.849127 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.001 local terms energy: -132.240504 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -606.354602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.354602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.609649 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.004 local terms energy: -164.346865 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -593.506453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.506453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.953322 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.001 local terms energy: -162.202001 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -593.280533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.280533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410883 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.281 local terms energy: -149.972096 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -577.687490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.687490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108896 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.012 local terms energy: -149.396217 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.882 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -587.291594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.627338 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.004 local terms energy: -155.858146 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -580.596173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.596173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.057704 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.000 local terms energy: -146.992309 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -568.984869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865353 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.239 local terms energy: -145.844638 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -47.688 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: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -552.074022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.074022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.731146 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.003 local terms energy: -142.518290 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -48.070 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: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -542.930908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.930908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.762714 (E_RNA) where: Base-Base interactions energy: -394.880 where: short stacking energy: -148.304 Base-Backbone interact. energy: 0.329 local terms energy: -149.211227 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -46.851 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -548.094246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.094246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.557513 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.003 local terms energy: -144.402012 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -49.104 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -610.820876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.820876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.190521 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.854 local terms energy: -170.438249 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -605.736319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.736319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.999904 (E_RNA) where: Base-Base interactions energy: -450.365 where: short stacking energy: -174.404 Base-Backbone interact. energy: -0.001 local terms energy: -155.930932 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -590.786360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908488 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.002 local terms energy: -154.146232 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -588.811876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.097465 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.003 local terms energy: -161.720165 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -580.268389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.268389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.745682 (E_RNA) where: Base-Base interactions energy: -442.714 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.002 local terms energy: -138.029296 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -577.514871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990785 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.157 local terms energy: -151.746501 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -561.515298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.671557 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.003 local terms energy: -142.457955 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -547.362922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.362922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.946908 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.001 local terms energy: -128.757891 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -544.653870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.653870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.339407 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -160.744 Base-Backbone interact. energy: 0.266 local terms energy: -132.628758 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -550.133219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.133219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.438349 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.002 local terms energy: -134.311596 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -46.024 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: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -615.267208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.267208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.790697 (E_RNA) where: Base-Base interactions energy: -442.091 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.280 local terms energy: -173.419711 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -601.267597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.267597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.607569 (E_RNA) where: Base-Base interactions energy: -444.205 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.011 local terms energy: -157.391480 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -597.649149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.463370 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.159 local terms energy: -167.956270 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.584 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: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -593.120431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340326 (E_RNA) where: Base-Base interactions energy: -435.668 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.211 local terms energy: -157.461263 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -576.052696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.052696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.730630 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -164.174 Base-Backbone interact. energy: 0.006 local terms energy: -153.150836 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.230 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -571.132189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.132189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.429124 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -159.860 Base-Backbone interact. energy: 0.865 local terms energy: -148.471313 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -569.022906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.022906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.451691 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.295 local terms energy: -141.029482 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -47.827 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: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -548.216142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.216142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.308705 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.014 local terms energy: -145.090078 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -552.546405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.546405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931218 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.042 local terms energy: -143.720443 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -555.573540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968862 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.000 local terms energy: -136.901459 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -615.775305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.775305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.940521 (E_RNA) where: Base-Base interactions energy: -449.207 where: short stacking energy: -179.218 Base-Backbone interact. energy: -0.002 local terms energy: -166.731527 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.460 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -598.820345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.820345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.494632 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.000 local terms energy: -155.460731 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -47.933 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: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -585.094833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.094833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.319548 (E_RNA) where: Base-Base interactions energy: -434.936 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.589 local terms energy: -149.794441 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -590.767864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.015390 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.001 local terms energy: -147.182926 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -577.827643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.827643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.119060 (E_RNA) where: Base-Base interactions energy: -426.817 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.406 local terms energy: -150.895812 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -575.177330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.177330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346499 (E_RNA) where: Base-Base interactions energy: -433.732 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.001 local terms energy: -141.897465 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -560.164667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.164667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.797852 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.239 local terms energy: -155.602262 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -48.543 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -558.986678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.986678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.421765 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.014 local terms energy: -140.866248 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -558.351794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.351794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900718 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.001 local terms energy: -144.109803 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -553.059872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.059872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413252 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.486 local terms energy: -140.035079 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -611.501580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.501580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.199324 (E_RNA) where: Base-Base interactions energy: -445.905 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.001 local terms energy: -166.293241 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -48.923 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: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -599.410161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.410161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.546858 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.575 local terms energy: -165.658387 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -590.095017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.095017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.147848 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.001 local terms energy: -153.909576 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -585.423944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625458 (E_RNA) where: Base-Base interactions energy: -432.321 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.006 local terms energy: -153.298631 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -582.069687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.069687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280738 (E_RNA) where: Base-Base interactions energy: -436.903 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.157 local terms energy: -145.221010 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -570.058298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.058298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.269214 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.005 local terms energy: -137.743065 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -569.351173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.351173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.199766 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.240 local terms energy: -144.316905 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -567.195857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.195857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.369801 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.291 local terms energy: -145.265365 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -47.468 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -571.056685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.056685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.851282 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.002 local terms energy: -144.657852 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.600 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -544.895213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.895213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.100365 (E_RNA) where: Base-Base interactions energy: -416.460 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.002 local terms energy: -128.637502 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -48.666 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: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -614.283559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.283559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.466494 (E_RNA) where: Base-Base interactions energy: -449.454 where: short stacking energy: -173.543 Base-Backbone interact. energy: -0.000 local terms energy: -165.124493 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -597.055578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.055578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.569669 (E_RNA) where: Base-Base interactions energy: -442.775 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.001 local terms energy: -154.793941 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.743 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -597.234670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.234670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580163 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.001 local terms energy: -157.225515 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -583.058846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.149862 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.017 local terms energy: -141.835749 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -567.279331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.607363 (E_RNA) where: Base-Base interactions energy: -426.390 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.012 local terms energy: -141.205477 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -571.514933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.514933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.054755 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.006 local terms energy: -151.073226 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -575.960534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.743517 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.001 local terms energy: -148.507672 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -556.668897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.668897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.291405 (E_RNA) where: Base-Base interactions energy: -409.964 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.122 local terms energy: -147.215112 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -569.747237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.747237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.251816 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -161.717 Base-Backbone interact. energy: 1.425 local terms energy: -141.909497 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -534.301545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.301545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.628198 (E_RNA) where: Base-Base interactions energy: -396.974 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.002 local terms energy: -137.652687 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -617.737810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.737810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.906046 (E_RNA) where: Base-Base interactions energy: -450.108 where: short stacking energy: -175.836 Base-Backbone interact. energy: -0.001 local terms energy: -167.796413 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -601.403902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.403902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.452557 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.282 local terms energy: -164.078109 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -603.227876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.227876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.715907 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -171.668 Base-Backbone interact. energy: -0.006 local terms energy: -163.126113 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -582.927652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.927652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255459 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.001 local terms energy: -149.679298 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -593.432878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.432878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.587295 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.002 local terms energy: -155.008972 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -576.995115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.995115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136493 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.125 local terms energy: -146.430649 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -580.810815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.810815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955732 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.001 local terms energy: -151.259818 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -560.531365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.531365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128872 (E_RNA) where: Base-Base interactions energy: -409.300 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.007 local terms energy: -151.821082 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -50.441 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: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -554.055681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.055681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.564215 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.001 local terms energy: -139.677817 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -512.705480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.705480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.142794 (E_RNA) where: Base-Base interactions energy: -369.825 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.003 local terms energy: -144.315542 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -46.089 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -606.363560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.363560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.659229 (E_RNA) where: Base-Base interactions energy: -441.665 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.001 local terms energy: -164.994148 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -47.986 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: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -604.291997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.291997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.438499 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -173.482 Base-Backbone interact. energy: -0.002 local terms energy: -164.034036 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -592.537488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.537488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.788362 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.156 local terms energy: -158.346255 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -589.648206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.648206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.098742 (E_RNA) where: Base-Base interactions energy: -429.618 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.157 local terms energy: -160.323358 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -585.038444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.038444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309150 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.022 local terms energy: -155.117117 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -563.190329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.190329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.973555 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.140 local terms energy: -143.244998 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -47.722 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -576.347420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752266 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.041 local terms energy: -155.423462 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -49.058 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: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -563.978905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.978905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865548 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.291 local terms energy: -146.755051 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -51.504 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: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -557.933233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.933233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.503406 (E_RNA) where: Base-Base interactions energy: -411.504 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.001 local terms energy: -147.176286 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -539.134779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.134779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.819933 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -141.722 Base-Backbone interact. energy: -0.003 local terms energy: -144.463687 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -616.441421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.441421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.747236 (E_RNA) where: Base-Base interactions energy: -449.616 where: short stacking energy: -177.697 Base-Backbone interact. energy: -0.215 local terms energy: -166.915736 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -607.546616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.546616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.791011 (E_RNA) where: Base-Base interactions energy: -443.173 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.575 local terms energy: -164.177296 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -597.336075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.336075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.629660 (E_RNA) where: Base-Base interactions energy: -442.942 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.075 local terms energy: -154.613218 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -587.852122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.852122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395906 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.042 local terms energy: -160.838833 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -47.847 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -583.363304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.601892 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.024 local terms energy: -146.966590 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -567.766174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.140823 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.156 local terms energy: -150.622020 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -576.608390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.608390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.694692 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.005 local terms energy: -156.256317 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -555.340864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.340864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.907999 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.041 local terms energy: -144.517226 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -553.136934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.136934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.567282 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -164.660 Base-Backbone interact. energy: 2.084 local terms energy: -146.813244 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -554.615905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.615905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.722799 (E_RNA) where: Base-Base interactions energy: -424.281 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.006 local terms energy: -130.436026 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -612.022604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.022604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.161303 (E_RNA) where: Base-Base interactions energy: -451.162 where: short stacking energy: -179.990 Base-Backbone interact. energy: -0.012 local terms energy: -160.986969 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -614.119580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.119580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.257959 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.006 local terms energy: -173.596997 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -594.852417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.852417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.185312 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -171.919 Base-Backbone interact. energy: -0.306 local terms energy: -157.644626 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -588.494008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727433 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.001 local terms energy: -152.220925 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -571.514092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.514092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618544 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.002 local terms energy: -150.879011 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -577.958479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.360868 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.052 local terms energy: -150.134654 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -559.652677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.652677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.278154 (E_RNA) where: Base-Base interactions energy: -411.478 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.031 local terms energy: -152.130525 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -561.053616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.053616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.506830 (E_RNA) where: Base-Base interactions energy: -400.826 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.000 local terms energy: -160.680741 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -46.179 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: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -566.507646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.507646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800384 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.122 local terms energy: -138.939977 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -550.578370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.578370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084444 (E_RNA) where: Base-Base interactions energy: -409.987 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.003 local terms energy: -141.093978 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -613.072974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.072974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.208894 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.001 local terms energy: -169.173750 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -603.108535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.108535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220482 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.044 local terms energy: -166.428844 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -588.843843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.843843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.143328 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.164 local terms energy: -154.418436 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -595.675000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839095 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.000 local terms energy: -167.562188 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -573.463365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.818806 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.001 local terms energy: -144.848778 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -576.777839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.777839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.085224 (E_RNA) where: Base-Base interactions energy: -426.633 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.159 local terms energy: -150.293558 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -48.257 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: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -554.404661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.404661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889063 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.013 local terms energy: -146.470406 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.662 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -579.167825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.378164 (E_RNA) where: Base-Base interactions energy: -416.058 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.239 local terms energy: -163.081808 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -553.944730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.654185 (E_RNA) where: Base-Base interactions energy: -410.294 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.042 local terms energy: -144.318602 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -50.694 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: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -536.576887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.576887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.085232 (E_RNA) where: Base-Base interactions energy: -402.580 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.300 local terms energy: -134.205176 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -614.877598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.877598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.024907 (E_RNA) where: Base-Base interactions energy: -448.730 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.001 local terms energy: -166.294434 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -606.564504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.711483 (E_RNA) where: Base-Base interactions energy: -443.715 where: short stacking energy: -173.326 Base-Backbone interact. energy: -0.164 local terms energy: -162.832467 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -598.077195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.077195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766615 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.013 local terms energy: -163.725656 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.325 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: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -594.063324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353673 (E_RNA) where: Base-Base interactions energy: -442.851 where: short stacking energy: -176.282 Base-Backbone interact. energy: -0.000 local terms energy: -151.502070 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -585.632038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.632038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479942 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.197 local terms energy: -149.599814 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -50.295 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -580.249004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.921777 (E_RNA) where: Base-Base interactions energy: -426.914 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.005 local terms energy: -154.002639 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.709 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: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -577.817137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.817137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.123377 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.160 local terms energy: -143.032684 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -558.206395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.067610 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.005 local terms energy: -139.025413 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -561.376508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.376508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.875125 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.005 local terms energy: -136.337745 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -538.964843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.964843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.420827 (E_RNA) where: Base-Base interactions energy: -406.131 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.009 local terms energy: -133.281217 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -615.192621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.192621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.652548 (E_RNA) where: Base-Base interactions energy: -446.562 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.002 local terms energy: -169.087912 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.599 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: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -601.302537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748336 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.333 local terms energy: -167.649954 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -599.455615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634575 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.589 local terms energy: -159.170492 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -589.242106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.242106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416591 (E_RNA) where: Base-Base interactions energy: -441.623 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.000 local terms energy: -147.792898 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -581.752146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.752146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.087618 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.002 local terms energy: -152.506356 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -580.361294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.361294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.772464 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.171 local terms energy: -161.800420 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -579.823844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.823844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.184955 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.000 local terms energy: -155.908656 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -562.913758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.913758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.322630 (E_RNA) where: Base-Base interactions energy: -416.738 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.004 local terms energy: -146.710089 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -549.525612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.525612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.102404 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.001 local terms energy: -130.055119 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -47.330 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: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -541.201310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.201310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.275205 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.010 local terms energy: -147.992653 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -47.209 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: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -615.907653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.907653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.326436 (E_RNA) where: Base-Base interactions energy: -446.450 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.000 local terms energy: -169.875822 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -606.249171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.249171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.410546 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.001 local terms energy: -167.462912 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -597.770316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.770316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029175 (E_RNA) where: Base-Base interactions energy: -438.227 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.000 local terms energy: -159.801848 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -589.314289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.314289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.657384 (E_RNA) where: Base-Base interactions energy: -427.782 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.001 local terms energy: -162.043940 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -589.617200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.617200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.061656 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.017 local terms energy: -165.095185 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -584.395243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.395243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.737998 (E_RNA) where: Base-Base interactions energy: -430.326 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.002 local terms energy: -154.410049 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -566.038877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.038877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273152 (E_RNA) where: Base-Base interactions energy: -414.726 where: short stacking energy: -158.736 Base-Backbone interact. energy: 0.995 local terms energy: -152.542980 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -49.951 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -570.921147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370086 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.006 local terms energy: -148.095511 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.421 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: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -560.545449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223881 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.076 local terms energy: -146.927135 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -546.340901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.340901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.073841 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.050 local terms energy: -141.602451 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -615.359907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.359907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.434653 (E_RNA) where: Base-Base interactions energy: -449.614 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.000 local terms energy: -165.820357 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -606.892087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.892087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.091400 (E_RNA) where: Base-Base interactions energy: -447.161 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.001 local terms energy: -159.929164 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -599.607672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.607672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.659445 (E_RNA) where: Base-Base interactions energy: -435.204 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.211 local terms energy: -164.724224 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -589.325860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.325860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.719120 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.001 local terms energy: -152.518941 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.963 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: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -580.232456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.625777 (E_RNA) where: Base-Base interactions energy: -436.699 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.001 local terms energy: -144.002968 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -569.050167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.050167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.650901 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.001 local terms energy: -146.607979 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.876 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: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -572.015694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.015694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121205 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.001 local terms energy: -151.152186 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -568.055790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.055790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302092 (E_RNA) where: Base-Base interactions energy: -423.641 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.000 local terms energy: -144.660281 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -553.946579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.946579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.460234 (E_RNA) where: Base-Base interactions energy: -415.634 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.822 local terms energy: -138.004488 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -539.574333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.574333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.109683 (E_RNA) where: Base-Base interactions energy: -396.804 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.000 local terms energy: -143.304968 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -618.628953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.628953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.938369 (E_RNA) where: Base-Base interactions energy: -461.661 where: short stacking energy: -181.830 Base-Backbone interact. energy: -0.122 local terms energy: -157.155262 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -607.790731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.790731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.883574 (E_RNA) where: Base-Base interactions energy: -441.850 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.001 local terms energy: -166.031746 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -593.371481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.371481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.469444 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.356 local terms energy: -158.088249 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -597.883694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.883694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166649 (E_RNA) where: Base-Base interactions energy: -435.083 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.017 local terms energy: -164.055317 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -587.125102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.286984 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.003 local terms energy: -152.256792 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -584.645430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.645430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.225649 (E_RNA) where: Base-Base interactions energy: -424.684 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.597 local terms energy: -160.262426 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -576.326311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.326311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.995030 (E_RNA) where: Base-Base interactions energy: -430.088 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.000 local terms energy: -146.906097 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -560.931876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.931876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.738374 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.020 local terms energy: -133.921447 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -548.630821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.630821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.966826 (E_RNA) where: Base-Base interactions energy: -413.769 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.003 local terms energy: -135.194950 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -555.487544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.487544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.929012 (E_RNA) where: Base-Base interactions energy: -420.373 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.015 local terms energy: -135.541236 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -624.954414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.954414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.481304 (E_RNA) where: Base-Base interactions energy: -452.388 where: short stacking energy: -179.974 Base-Backbone interact. energy: -0.001 local terms energy: -173.092364 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -51.865 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: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -604.603768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.603768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.743156 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -174.419 Base-Backbone interact. energy: -0.001 local terms energy: -155.803710 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -597.504345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.504345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.612972 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -166.639 Base-Backbone interact. energy: 2.169 local terms energy: -163.732646 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -595.342502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.342502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.459076 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.009 local terms energy: -157.895987 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -580.788875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.788875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.551062 (E_RNA) where: Base-Base interactions energy: -425.458 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.041 local terms energy: -156.051891 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -49.654 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: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -575.343635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.343635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903339 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.004 local terms energy: -153.653774 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -576.495709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.161720 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.002 local terms energy: -158.078442 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -573.956980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.956980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.344215 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.167 local terms energy: -148.567050 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -566.230060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.230060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.742496 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.164 local terms energy: -141.382925 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -46.219 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -560.447279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.447279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093335 (E_RNA) where: Base-Base interactions energy: -415.280 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.042 local terms energy: -145.771027 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -610.959979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.959979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.333670 (E_RNA) where: Base-Base interactions energy: -447.705 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.002 local terms energy: -163.626580 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -608.657422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.657422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170107 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -174.345 Base-Backbone interact. energy: -0.698 local terms energy: -168.521228 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -596.375602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.375602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.525669 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.001 local terms energy: -159.013087 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -588.620072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.771687 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.042 local terms energy: -156.042974 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -590.356786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.582537 (E_RNA) where: Base-Base interactions energy: -431.269 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.001 local terms energy: -159.312388 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -590.634242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164874 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -169.391 Base-Backbone interact. energy: 0.466 local terms energy: -161.619464 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -568.637278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.637278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.001224 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.003 local terms energy: -138.778714 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -562.467615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.467615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.894891 (E_RNA) where: Base-Base interactions energy: -422.131 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.123 local terms energy: -140.641017 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -567.599360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.855928 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.001 local terms energy: -153.253067 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -547.239674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.239674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.236547 (E_RNA) where: Base-Base interactions energy: -403.308 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.583 local terms energy: -145.345347 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -49.633 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: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -625.039497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.039497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.191491 (E_RNA) where: Base-Base interactions energy: -459.873 where: short stacking energy: -175.395 Base-Backbone interact. energy: -0.003 local terms energy: -165.315144 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -608.684287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.684287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.152988 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -173.906 Base-Backbone interact. energy: -0.000 local terms energy: -163.406046 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -595.318343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.318343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719833 (E_RNA) where: Base-Base interactions energy: -444.557 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.048 local terms energy: -151.114372 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -599.242679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.242679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.937787 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.001 local terms energy: -161.600933 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -584.931100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.931100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.264515 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.001 local terms energy: -158.573666 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -583.004026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.004026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528829 (E_RNA) where: Base-Base interactions energy: -434.728 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.213 local terms energy: -148.915384 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -577.243614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.243614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.427737 (E_RNA) where: Base-Base interactions energy: -428.531 where: short stacking energy: -163.749 Base-Backbone interact. energy: 1.291 local terms energy: -150.187286 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -565.654337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.654337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.101920 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.000 local terms energy: -148.929141 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -564.197173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.197173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.542317 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -162.858 Base-Backbone interact. energy: 0.276 local terms energy: -147.000603 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -561.076655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.076655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646416 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.000 local terms energy: -143.018192 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -606.059831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.059831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.410036 (E_RNA) where: Base-Base interactions energy: -445.924 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.001 local terms energy: -160.485146 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -603.309852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.309852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.497766 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.000 local terms energy: -160.268073 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -49.732 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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -604.464596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.464596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798023 (E_RNA) where: Base-Base interactions energy: -440.324 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.283 local terms energy: -164.190320 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.696 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: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -605.599816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.599816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.977159 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.042 local terms energy: -170.444282 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -50.162 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: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -602.646491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.646491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.857256 (E_RNA) where: Base-Base interactions energy: -446.301 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.002 local terms energy: -156.554989 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -584.481257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548923 (E_RNA) where: Base-Base interactions energy: -424.047 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.002 local terms energy: -160.500275 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -572.650561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.972799 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.001 local terms energy: -149.366732 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -578.970849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.970849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569321 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.004 local terms energy: -156.155060 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -48.947 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: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -547.497713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.497713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014638 (E_RNA) where: Base-Base interactions energy: -413.542 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.125 local terms energy: -137.219784 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -556.905405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.327653 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.653 local terms energy: -145.660890 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -610.381227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.381227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.672410 (E_RNA) where: Base-Base interactions energy: -447.573 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.524 local terms energy: -162.575494 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -603.480315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.480315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.653620 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.239 local terms energy: -164.856455 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -598.455635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.455635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.776680 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.004 local terms energy: -155.123437 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -589.345342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.345342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559192 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.001 local terms energy: -159.315592 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -586.211542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.211542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.558433 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -173.523 Base-Backbone interact. energy: -0.002 local terms energy: -154.113998 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -576.553589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136576 (E_RNA) where: Base-Base interactions energy: -424.701 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.127 local terms energy: -152.309094 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -575.058954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.058954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647608 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.000 local terms energy: -147.613422 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -46.728 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -552.940674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.940674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.714297 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.211 local terms energy: -139.019798 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -560.878191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.878191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.688114 (E_RNA) where: Base-Base interactions energy: -419.203 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.002 local terms energy: -142.482890 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -51.091 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: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -546.372022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.372022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.655714 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.158 local terms energy: -134.701711 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -46.399 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: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -609.019670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.019670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.175885 (E_RNA) where: Base-Base interactions energy: -446.595 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.240 local terms energy: -162.340606 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -599.415889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.415889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.817741 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.006 local terms energy: -161.358576 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -48.477 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: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -601.311036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.311036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506424 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.330 local terms energy: -160.608546 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -588.868205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.323598 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.008 local terms energy: -156.024267 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -47.469 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -578.173213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321013 (E_RNA) where: Base-Base interactions energy: -425.566 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.176 local terms energy: -152.579592 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -584.042343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.042343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220334 (E_RNA) where: Base-Base interactions energy: -449.990 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.658 local terms energy: -133.572238 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -563.334996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.334996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.005344 (E_RNA) where: Base-Base interactions energy: -412.520 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.001 local terms energy: -151.485023 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -558.420150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.420150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.358755 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.001 local terms energy: -136.063250 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -539.897878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.897878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.405250 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.541 local terms energy: -127.811382 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -549.623089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.623089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.774954 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.000 local terms energy: -131.159840 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -610.366233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.366233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.919100 (E_RNA) where: Base-Base interactions energy: -454.113 where: short stacking energy: -179.365 Base-Backbone interact. energy: -0.004 local terms energy: -156.801760 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -52.545 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -606.508170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.508170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.615585 (E_RNA) where: Base-Base interactions energy: -441.914 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.000 local terms energy: -164.701251 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -590.952429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.255190 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.001 local terms energy: -160.403611 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.685 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -593.849691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.849691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.982656 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.000 local terms energy: -170.510182 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -586.195786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450889 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.004 local terms energy: -148.447951 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -576.235794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.235794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.392958 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.001 local terms energy: -153.332601 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -583.010673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.412806 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.163 local terms energy: -153.974463 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -568.714094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.043623 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.000 local terms energy: -143.867682 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -48.287 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -551.077328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.077328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030102 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.002 local terms energy: -137.411186 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -550.208732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.208732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.717486 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.595 local terms energy: -135.230963 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -608.038315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.038315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118043 (E_RNA) where: Base-Base interactions energy: -443.441 where: short stacking energy: -176.501 Base-Backbone interact. energy: -0.001 local terms energy: -164.675549 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -606.866203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.866203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.434373 (E_RNA) where: Base-Base interactions energy: -440.471 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.574 local terms energy: -166.389551 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.987 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -597.326902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.326902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.438337 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.487 local terms energy: -160.567687 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -590.434088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.434088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.583494 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.042 local terms energy: -155.421068 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -578.253631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625658 (E_RNA) where: Base-Base interactions energy: -428.750 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.003 local terms energy: -149.873103 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -571.610298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.610298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.855722 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.001 local terms energy: -138.415261 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -581.153128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.153128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309367 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.002 local terms energy: -142.838036 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -564.780628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.780628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.333442 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.000 local terms energy: -147.305761 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -534.103750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.103750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.564690 (E_RNA) where: Base-Base interactions energy: -404.968 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.002 local terms energy: -129.594397 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -551.834061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.834061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.342112 (E_RNA) where: Base-Base interactions energy: -418.895 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.053 local terms energy: -133.394486 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -602.339078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.339078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.862719 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.001 local terms energy: -162.608216 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.389 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: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -607.235832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.235832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362471 (E_RNA) where: Base-Base interactions energy: -449.503 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.242 local terms energy: -157.617493 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -593.551941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.551941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.979710 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.001 local terms energy: -154.845577 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -595.367690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793488 (E_RNA) where: Base-Base interactions energy: -442.968 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.013 local terms energy: -152.813098 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -47.670 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -584.012466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.012466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482439 (E_RNA) where: Base-Base interactions energy: -437.633 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.001 local terms energy: -146.847987 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -579.967192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.967192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.425745 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.019 local terms energy: -150.832447 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -584.127654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.127654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.485168 (E_RNA) where: Base-Base interactions energy: -432.357 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.139 local terms energy: -151.988974 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -552.188354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.188354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497994 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.010 local terms energy: -133.833113 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -550.071043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.071043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.214036 (E_RNA) where: Base-Base interactions energy: -405.653 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.122 local terms energy: -144.439266 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -543.501819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.501819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.229660 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.001 local terms energy: -130.856337 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -614.768957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.768957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.011942 (E_RNA) where: Base-Base interactions energy: -449.538 where: short stacking energy: -174.719 Base-Backbone interact. energy: -0.003 local terms energy: -165.471384 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -599.371401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.371401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.791759 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.290 local terms energy: -156.707693 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -600.032127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.032127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217024 (E_RNA) where: Base-Base interactions energy: -448.177 where: short stacking energy: -175.494 Base-Backbone interact. energy: -0.240 local terms energy: -151.799732 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -589.670493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.066023 (E_RNA) where: Base-Base interactions energy: -434.063 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.001 local terms energy: -156.001434 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -50.128 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: 216 Temperature: 1.100000 Total energy: -582.803340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.803340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050276 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.042 local terms energy: -150.873696 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -577.105158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.105158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317437 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.003 local terms energy: -153.279301 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -585.395762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.395762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.521933 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.001 local terms energy: -164.451932 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -557.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.730133 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -155.494 Base-Backbone interact. energy: -0.592 local terms energy: -140.089774 where: bonds (distance) C4'-P energy: -7.479 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -551.117931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.117931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377163 (E_RNA) where: Base-Base interactions energy: -408.577 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.084 local terms energy: -142.715893 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -557.670308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.670308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.118811 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.239 local terms energy: -134.650029 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -607.560376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.560376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.803542 (E_RNA) where: Base-Base interactions energy: -442.664 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.002 local terms energy: -165.138084 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -597.042060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.042060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397820 (E_RNA) where: Base-Base interactions energy: -442.477 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.001 local terms energy: -154.920656 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -595.561743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.561743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.808948 (E_RNA) where: Base-Base interactions energy: -436.237 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.004 local terms energy: -159.568135 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -581.230887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.230887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.546278 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.001 local terms energy: -149.177978 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -592.417387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.860323 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.001 local terms energy: -160.688667 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -584.829208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.829208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.364806 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.001 local terms energy: -156.246585 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -578.883268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314385 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.453 local terms energy: -157.922112 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -569.209616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438677 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.157 local terms energy: -148.285536 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -541.957865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.957865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.257789 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.001 local terms energy: -125.314114 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -545.115027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.115027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.634555 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.009 local terms energy: -134.738329 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -605.961090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.961090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.429935 (E_RNA) where: Base-Base interactions energy: -445.440 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.001 local terms energy: -160.989202 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -49.316 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -600.151641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.151641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302246 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.003 local terms energy: -163.458190 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -590.891653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.891653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.801063 (E_RNA) where: Base-Base interactions energy: -428.098 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.000 local terms energy: -163.703262 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -594.049941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197156 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.000 local terms energy: -154.742338 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -589.629461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.629461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857842 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.125 local terms energy: -158.763829 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -585.518183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903460 (E_RNA) where: Base-Base interactions energy: -428.913 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.280 local terms energy: -156.711063 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.313 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: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -571.981108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.981108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.376424 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.001 local terms energy: -148.303508 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.489 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: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -565.361068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.361068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.688189 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.171 local terms energy: -143.785443 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -568.360355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033219 (E_RNA) where: Base-Base interactions energy: -415.545 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.000 local terms energy: -153.487630 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -46.908 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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -549.335122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.335122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.010471 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.004 local terms energy: -141.498788 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -602.145019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.145019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.265874 (E_RNA) where: Base-Base interactions energy: -441.604 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.000 local terms energy: -160.661151 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -609.661348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.661348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.104330 (E_RNA) where: Base-Base interactions energy: -449.558 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.241 local terms energy: -160.305248 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -52.680 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -602.755168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.755168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.156832 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.546 local terms energy: -165.405518 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -49.191 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: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -594.447798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.447798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.641213 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.279 local terms energy: -160.576493 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -589.004851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.004851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181867 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.001 local terms energy: -152.148380 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -579.976297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.976297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637332 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.001 local terms energy: -155.370794 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -570.478651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.478651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620328 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.000 local terms energy: -157.224144 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -561.290946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.290946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.774546 (E_RNA) where: Base-Base interactions energy: -415.878 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.002 local terms energy: -145.907870 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -563.425742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.084065 (E_RNA) where: Base-Base interactions energy: -427.859 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -136.224361 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -515.147740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.147740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547757 (E_RNA) where: Base-Base interactions energy: -389.085 where: short stacking energy: -146.372 Base-Backbone interact. energy: -0.007 local terms energy: -126.455908 where: bonds (distance) C4'-P energy: -9.588 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -616.179632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.179632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.316419 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.001 local terms energy: -173.497524 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -603.315774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.384649 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.001 local terms energy: -163.148442 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -595.174693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.174693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.311804 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.156 local terms energy: -156.678131 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -583.897940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.897940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049996 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.001 local terms energy: -149.056525 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -586.628132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.792675 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.006 local terms energy: -151.214372 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -578.223472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.223472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.841587 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.041 local terms energy: -149.226819 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -568.306891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.306891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.069049 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.002 local terms energy: -147.338449 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -47.407 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: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -565.628500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.628500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.287127 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.164 local terms energy: -147.570074 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -50.221 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: 220 Temperature: 1.300000 Total energy: -552.456271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.456271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.996185 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.001 local terms energy: -134.410862 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -550.633783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.633783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309237 (E_RNA) where: Base-Base interactions energy: -399.795 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.009 local terms energy: -151.505232 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -48.740 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -605.293493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.705342 (E_RNA) where: Base-Base interactions energy: -442.775 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.002 local terms energy: -162.928272 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -604.181031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.181031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.485887 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.002 local terms energy: -165.005380 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -597.186004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.186004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385316 (E_RNA) where: Base-Base interactions energy: -444.489 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.156 local terms energy: -152.739836 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -595.362988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.362988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.622941 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.003 local terms energy: -161.413656 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -587.163865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.163865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.514929 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.001 local terms energy: -147.695677 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.912 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: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -585.908288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.908288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.219251 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.041 local terms energy: -152.320746 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -47.632 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: 221 Temperature: 1.200000 Total energy: -565.170117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.170117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.864261 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.212 local terms energy: -144.290494 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -560.016225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.016225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313639 (E_RNA) where: Base-Base interactions energy: -420.939 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.006 local terms energy: -139.369555 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -542.295844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.295844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.134039 (E_RNA) where: Base-Base interactions energy: -408.414 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.044 local terms energy: -134.675455 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -547.412038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.412038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.660829 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.286 local terms energy: -139.249688 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -604.626948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.626948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667730 (E_RNA) where: Base-Base interactions energy: -449.903 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.002 local terms energy: -154.762253 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -598.201932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.201932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.283176 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.000 local terms energy: -157.839407 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -595.707920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.707920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.021096 (E_RNA) where: Base-Base interactions energy: -446.212 where: short stacking energy: -174.061 Base-Backbone interact. energy: -0.002 local terms energy: -150.422180 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -587.854431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.854431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.042767 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.001 local terms energy: -157.353573 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -574.350550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.350550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581642 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.212 local terms energy: -147.423456 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -578.532401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.532401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.861200 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.001 local terms energy: -141.915320 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -568.113777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.113777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.656223 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.003 local terms energy: -146.485321 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -585.141693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.546566 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.014 local terms energy: -155.883828 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -547.830730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.311129 (E_RNA) where: Base-Base interactions energy: -412.167 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.022 local terms energy: -136.121954 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -49.280 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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -554.174766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.174766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.555441 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.133 local terms energy: -143.625558 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -602.260693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.260693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739721 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.002 local terms energy: -162.659925 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.293 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: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -607.143960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.143960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.555448 (E_RNA) where: Base-Base interactions energy: -444.945 where: short stacking energy: -176.454 Base-Backbone interact. energy: -0.001 local terms energy: -164.652596 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -594.967214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.967214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.979811 (E_RNA) where: Base-Base interactions energy: -438.288 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.158 local terms energy: -156.534005 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.013 (S_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: 223 Temperature: 1.050000 Total energy: -601.306985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643515 (E_RNA) where: Base-Base interactions energy: -434.158 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.710 local terms energy: -166.775932 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -576.102242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.102242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315709 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -152.659 Base-Backbone interact. energy: -0.041 local terms energy: -154.712052 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -584.411320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.411320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.765542 (E_RNA) where: Base-Base interactions energy: -439.529 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.002 local terms energy: -146.429273 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -567.773487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.773487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.336160 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.001 local terms energy: -154.732193 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -559.585348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.585348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889159 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -150.220 Base-Backbone interact. energy: -0.490 local terms energy: -139.884801 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -552.984613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.171844 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.001 local terms energy: -140.432961 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -547.022381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.022381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.540544 (E_RNA) where: Base-Base interactions energy: -408.881 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.006 local terms energy: -138.653868 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -48.737 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -610.604876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.604876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.755509 (E_RNA) where: Base-Base interactions energy: -442.043 where: short stacking energy: -177.746 Base-Backbone interact. energy: -0.002 local terms energy: -169.530035 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -602.299945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.299945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537834 (E_RNA) where: Base-Base interactions energy: -444.778 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.001 local terms energy: -157.758851 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -591.182299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.182299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450725 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.000 local terms energy: -151.255082 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -596.965103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.965103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.230810 (E_RNA) where: Base-Base interactions energy: -440.521 where: short stacking energy: -173.750 Base-Backbone interact. energy: -0.002 local terms energy: -156.708445 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -582.544851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.701422 (E_RNA) where: Base-Base interactions energy: -435.664 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.023 local terms energy: -148.962336 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -584.633677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771460 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.003 local terms energy: -148.601551 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -564.064414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557796 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.214 local terms energy: -136.702893 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -561.476828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.476828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.609593 (E_RNA) where: Base-Base interactions energy: -414.290 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.151 local terms energy: -147.196684 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -547.011660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.011660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.360303 (E_RNA) where: Base-Base interactions energy: -411.045 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.245 local terms energy: -136.071086 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -556.841898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.841898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223498 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.001 local terms energy: -152.366653 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -612.176107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.176107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.327245 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -176.991 Base-Backbone interact. energy: -0.001 local terms energy: -169.788318 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -600.433179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.640707 (E_RNA) where: Base-Base interactions energy: -456.113 where: short stacking energy: -175.315 Base-Backbone interact. energy: -0.001 local terms energy: -144.526446 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.133 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -595.603541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.603541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.746040 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.001 local terms energy: -156.003188 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -585.135528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.724538 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.002 local terms energy: -153.577012 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -582.811595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.811595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959187 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.293 local terms energy: -156.652339 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -571.386244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.386244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763670 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.042 local terms energy: -146.749856 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -47.544 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: 225 Temperature: 1.200000 Total energy: -573.113593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.113593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.495257 (E_RNA) where: Base-Base interactions energy: -415.407 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.009 local terms energy: -158.079397 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -566.392199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831535 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.124 local terms energy: -142.839261 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -48.206 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: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -558.917063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.917063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.154200 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.013 local terms energy: -141.100623 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -555.013322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.013322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.522167 (E_RNA) where: Base-Base interactions energy: -411.260 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.010 local terms energy: -144.251891 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -48.526 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: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -607.983563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.329073 (E_RNA) where: Base-Base interactions energy: -449.180 where: short stacking energy: -177.123 Base-Backbone interact. energy: -0.003 local terms energy: -159.146564 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -606.240583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.240583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.365330 (E_RNA) where: Base-Base interactions energy: -446.069 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.001 local terms energy: -160.294513 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -602.022949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.022949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311923 (E_RNA) where: Base-Base interactions energy: -443.614 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.000 local terms energy: -158.697824 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -588.126979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.126979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387588 (E_RNA) where: Base-Base interactions energy: -433.280 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.007 local terms energy: -155.099686 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -586.633163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.633163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.259304 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.123 local terms energy: -150.635506 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -569.244184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.244184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.116045 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.004 local terms energy: -149.558941 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -45.499 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: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -571.383770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.383770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.652627 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.001 local terms energy: -150.241299 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -556.757867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.757867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.276984 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.001 local terms energy: -147.358336 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -546.049867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.049867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628124 (E_RNA) where: Base-Base interactions energy: -408.554 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.035 local terms energy: -138.039136 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -552.250101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.250101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.224712 (E_RNA) where: Base-Base interactions energy: -404.369 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.010 local terms energy: -148.845365 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.552 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -608.447573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.447573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.912464 (E_RNA) where: Base-Base interactions energy: -454.078 where: short stacking energy: -176.013 Base-Backbone interact. energy: -0.001 local terms energy: -154.833499 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -604.369338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535424 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.041 local terms energy: -160.020300 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.114 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: 227 Temperature: 1.000000 Total energy: -600.474524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.474524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578318 (E_RNA) where: Base-Base interactions energy: -444.205 where: short stacking energy: -178.667 Base-Backbone interact. energy: -0.000 local terms energy: -157.162420 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -587.013831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.883221 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.001 local terms energy: -158.103933 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -588.472643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.472643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.715381 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.001 local terms energy: -153.152601 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -567.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.984731 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.003 local terms energy: -145.452917 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -563.233538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.233538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.061898 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.018 local terms energy: -147.876321 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -49.886 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: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -550.966086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.216392 (E_RNA) where: Base-Base interactions energy: -417.390 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.043 local terms energy: -133.783682 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -557.428004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.428004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.005479 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.126 local terms energy: -140.426621 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -540.884258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.884258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.434145 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.002 local terms energy: -123.877774 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -611.015791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.015791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.125012 (E_RNA) where: Base-Base interactions energy: -442.571 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.005 local terms energy: -168.548235 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -603.803683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.803683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.041348 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.002 local terms energy: -162.492116 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -598.259480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.259480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920452 (E_RNA) where: Base-Base interactions energy: -441.975 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.003 local terms energy: -157.258836 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.661 (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: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -589.660061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.660061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.039126 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.002 local terms energy: -154.874152 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -570.774737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.774737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977166 (E_RNA) where: Base-Base interactions energy: -420.843 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.003 local terms energy: -150.760641 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -582.232839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303569 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.280 local terms energy: -156.281919 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -568.457595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.457595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.067540 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.001 local terms energy: -135.691088 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -47.556 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: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -551.729658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.729658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.880431 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.242 local terms energy: -140.422166 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -560.810774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.810774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244358 (E_RNA) where: Base-Base interactions energy: -411.554 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.241 local terms energy: -149.449964 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -544.376105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.376105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.681977 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.022 local terms energy: -139.054204 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -49.339 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -609.509678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.509678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.582943 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.042 local terms energy: -169.020565 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -598.685680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.020475 (E_RNA) where: Base-Base interactions energy: -440.871 where: short stacking energy: -171.866 Base-Backbone interact. energy: -0.239 local terms energy: -158.070782 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -605.110419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.110419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.339388 (E_RNA) where: Base-Base interactions energy: -447.913 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.126 local terms energy: -157.300206 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -593.845135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032094 (E_RNA) where: Base-Base interactions energy: -436.106 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.280 local terms energy: -158.661981 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -587.081635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.081635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.743109 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.008 local terms energy: -156.022085 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -586.229401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.229401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.613083 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.002 local terms energy: -155.065250 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -579.558245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.558245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090089 (E_RNA) where: Base-Base interactions energy: -428.017 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.004 local terms energy: -152.069497 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -563.739419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.739419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.425881 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.130 local terms energy: -137.611248 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.150 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: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -561.311604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.311604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001864 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.543 local terms energy: -153.457596 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.881 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -540.771746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.771746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.321060 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.089 local terms energy: -132.158017 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -607.286631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.286631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.588573 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -177.075 Base-Backbone interact. energy: -0.001 local terms energy: -162.864689 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -595.873918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083064 (E_RNA) where: Base-Base interactions energy: -440.325 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.298 local terms energy: -155.829722 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -597.895455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.895455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.545882 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.041 local terms energy: -164.650055 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -50.994 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: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -595.340979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.340979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.849571 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.000 local terms energy: -159.189880 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -578.941620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.941620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176610 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.133 local terms energy: -149.402600 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -578.170681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.170681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484338 (E_RNA) where: Base-Base interactions energy: -435.762 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.001 local terms energy: -143.915050 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -566.739732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.739732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394454 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.002 local terms energy: -149.369408 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -51.359 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -554.044902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.044902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.313647 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.001 local terms energy: -139.592256 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -563.233953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.233953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.887627 (E_RNA) where: Base-Base interactions energy: -420.537 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.158 local terms energy: -143.192080 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -48.696 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -551.979598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.979598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.567795 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.001 local terms energy: -146.273291 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -619.379240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.379240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.458046 (E_RNA) where: Base-Base interactions energy: -453.364 where: short stacking energy: -173.618 Base-Backbone interact. energy: -0.000 local terms energy: -167.422144 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -594.805895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.805895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.909747 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.002 local terms energy: -151.261797 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -598.578988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.578988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.704018 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.003 local terms energy: -162.464966 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -598.165333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.165333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.457794 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.213 local terms energy: -161.860304 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -577.587328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.587328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.965116 (E_RNA) where: Base-Base interactions energy: -422.525 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.239 local terms energy: -155.201332 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -584.230239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.230239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.871421 (E_RNA) where: Base-Base interactions energy: -431.919 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.001 local terms energy: -152.951090 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -574.977587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.284695 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.000 local terms energy: -149.716224 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -560.918821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.918821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.074296 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.003 local terms energy: -142.264634 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -550.220564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.220564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.570372 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.075 local terms energy: -129.887018 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -548.533623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799499 (E_RNA) where: Base-Base interactions energy: -409.569 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.005 local terms energy: -140.335494 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -612.310079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.310079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.670552 (E_RNA) where: Base-Base interactions energy: -450.058 where: short stacking energy: -173.674 Base-Backbone interact. energy: -0.001 local terms energy: -162.612073 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -47.273 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -606.805116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.805116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.465608 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -174.873 Base-Backbone interact. energy: -0.000 local terms energy: -163.432007 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -600.539126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.539126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103808 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.366 local terms energy: -162.650077 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.923 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: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -593.161111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.161111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.450259 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.241 local terms energy: -155.134848 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.708 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: 232 Temperature: 1.100000 Total energy: -585.774478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.972116 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.319 local terms energy: -159.823882 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -571.815991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.815991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.093282 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.002 local terms energy: -149.888631 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -571.921364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.921364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.080987 (E_RNA) where: Base-Base interactions energy: -419.993 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.001 local terms energy: -152.086730 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -47.448 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -560.848019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.848019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.085793 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.158 local terms energy: -141.170596 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -50.806 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -563.871367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.292360 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -161.745 Base-Backbone interact. energy: 0.963 local terms energy: -144.275780 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -546.105490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.105490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.697122 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.002 local terms energy: -139.768695 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -606.678671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.678671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.033336 (E_RNA) where: Base-Base interactions energy: -443.813 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.591 local terms energy: -162.629774 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -606.453562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.453562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.889481 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.000 local terms energy: -170.053399 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -609.137277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.137277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.260294 (E_RNA) where: Base-Base interactions energy: -446.455 where: short stacking energy: -175.840 Base-Backbone interact. energy: -0.002 local terms energy: -163.084869 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -591.410243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.410243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.643879 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.001 local terms energy: -158.568012 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -584.929954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.034926 (E_RNA) where: Base-Base interactions energy: -441.069 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.001 local terms energy: -143.965067 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -580.645100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.645100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.826384 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.282 local terms energy: -152.615839 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -571.003765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.003765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.085844 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.042 local terms energy: -149.902343 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.730 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -556.917114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.917114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.206575 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.001 local terms energy: -141.403073 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -542.408640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.408640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.899490 (E_RNA) where: Base-Base interactions energy: -412.223 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.005 local terms energy: -134.103157 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -541.516776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.516776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.769725 (E_RNA) where: Base-Base interactions energy: -420.488 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.001 local terms energy: -121.279854 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -44.623 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -609.466796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.466796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.722443 (E_RNA) where: Base-Base interactions energy: -447.637 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.144 local terms energy: -163.904350 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -602.144442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.144442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.248556 (E_RNA) where: Base-Base interactions energy: -445.389 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.001 local terms energy: -156.858697 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -600.283004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.283004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.380179 (E_RNA) where: Base-Base interactions energy: -434.292 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.046 local terms energy: -166.042126 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -589.225303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.225303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.433916 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.003 local terms energy: -156.037500 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -589.707539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191182 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.001 local terms energy: -166.569385 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -50.940 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: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -579.013996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.013996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.164027 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.005 local terms energy: -155.328385 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -577.397331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.397331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.503026 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.125 local terms energy: -151.004519 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -549.477561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.477561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.655108 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.003 local terms energy: -139.774022 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -544.039155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.039155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.205693 (E_RNA) where: Base-Base interactions energy: -409.816 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.004 local terms energy: -134.385336 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -562.963653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.554512 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.418 local terms energy: -142.197976 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -607.819452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.819452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.903233 (E_RNA) where: Base-Base interactions energy: -451.462 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.291 local terms energy: -157.143294 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -608.370520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.370520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.514063 (E_RNA) where: Base-Base interactions energy: -451.775 where: short stacking energy: -177.061 Base-Backbone interact. energy: -0.003 local terms energy: -156.736134 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -593.786278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.786278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853659 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.002 local terms energy: -160.159244 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -585.936645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.936645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.257471 (E_RNA) where: Base-Base interactions energy: -430.855 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.002 local terms energy: -155.400469 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -586.040168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.040168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536377 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.000 local terms energy: -156.810113 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -576.889246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.889246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.065354 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.003 local terms energy: -154.873640 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -567.458867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.458867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.896160 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.005 local terms energy: -139.474109 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -557.015546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.015546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.411861 (E_RNA) where: Base-Base interactions energy: -411.920 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.045 local terms energy: -145.896666 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -547.038766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.038766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.771339 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.242 local terms energy: -141.967450 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -547.146253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.641624 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.165 local terms energy: -141.446187 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -606.053646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.053646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.302164 (E_RNA) where: Base-Base interactions energy: -438.988 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.004 local terms energy: -167.310287 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -604.321995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.321995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575902 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.001 local terms energy: -168.088036 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -596.911095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.911095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580394 (E_RNA) where: Base-Base interactions energy: -444.283 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.005 local terms energy: -153.292339 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.897 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: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -590.619046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.619046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923275 (E_RNA) where: Base-Base interactions energy: -434.496 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.001 local terms energy: -156.426081 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.784 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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -587.154314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.154314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809990 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.005 local terms energy: -150.162604 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -576.059814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.059814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.405579 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.002 local terms energy: -147.030408 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -567.662863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.231375 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.020 local terms energy: -152.274124 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -557.773060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.773060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.878069 (E_RNA) where: Base-Base interactions energy: -420.587 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.002 local terms energy: -137.289054 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -556.050143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.050143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.693136 (E_RNA) where: Base-Base interactions energy: -418.849 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.001 local terms energy: -138.121384 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -536.830424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.830424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.335314 (E_RNA) where: Base-Base interactions energy: -402.740 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.001 local terms energy: -134.593823 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -47.445 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: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -606.268369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.268369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.446002 (E_RNA) where: Base-Base interactions energy: -445.259 where: short stacking energy: -174.061 Base-Backbone interact. energy: -0.005 local terms energy: -162.346522 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -598.112337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.112337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.548229 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.001 local terms energy: -165.371120 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -595.495295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.495295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992303 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.001 local terms energy: -159.590112 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -590.770531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.770531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957564 (E_RNA) where: Base-Base interactions energy: -443.972 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.000 local terms energy: -146.985371 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -576.187179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.187179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.876913 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.042 local terms energy: -153.411744 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.827 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: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -584.929005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080962 (E_RNA) where: Base-Base interactions energy: -430.410 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.005 local terms energy: -154.666061 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -557.831903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.831903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.239101 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.002 local terms energy: -131.482502 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -44.536 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: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -558.751051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.751051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.122721 (E_RNA) where: Base-Base interactions energy: -406.686 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.003 local terms energy: -152.432992 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -48.578 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: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -555.706835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.706835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.926360 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.002 local terms energy: -149.533573 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -546.594748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.594748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.952493 (E_RNA) where: Base-Base interactions energy: -416.770 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.002 local terms energy: -130.180119 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -47.560 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -612.649720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.649720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.831785 (E_RNA) where: Base-Base interactions energy: -452.332 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.239 local terms energy: -165.387844 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -606.968516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.968516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.120996 (E_RNA) where: Base-Base interactions energy: -447.149 where: short stacking energy: -178.209 Base-Backbone interact. energy: -0.005 local terms energy: -159.967015 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -601.372403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.372403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.466482 (E_RNA) where: Base-Base interactions energy: -447.141 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.001 local terms energy: -154.324638 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -595.694211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.694211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.243735 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.079 local terms energy: -160.516830 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.450 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: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -585.357220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.357220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959513 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.015 local terms energy: -159.568253 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.608 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: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -579.662368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.000284 (E_RNA) where: Base-Base interactions energy: -439.454 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.001 local terms energy: -140.545573 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -568.543545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.543545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.547435 (E_RNA) where: Base-Base interactions energy: -414.041 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.000 local terms energy: -155.506235 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -47.156 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: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -536.347918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.347918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.190660 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.012 local terms energy: -132.356421 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -45.136 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: 238 Temperature: 1.300000 Total energy: -563.719695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.719695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.029860 (E_RNA) where: Base-Base interactions energy: -417.051 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.005 local terms energy: -146.974654 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -522.856776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.856776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.531849 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.001 local terms energy: -133.950196 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -613.037586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.037586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.153097 (E_RNA) where: Base-Base interactions energy: -449.604 where: short stacking energy: -175.365 Base-Backbone interact. energy: -0.013 local terms energy: -163.535383 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -597.953001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.071894 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.001 local terms energy: -156.893753 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -587.625392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.625392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799737 (E_RNA) where: Base-Base interactions energy: -447.411 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.001 local terms energy: -140.387169 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -599.805182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.978186 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.000 local terms energy: -161.505075 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -581.984307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.984307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412450 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.001 local terms energy: -150.817225 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -48.989 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: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -574.025146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.025146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.458358 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.575 local terms energy: -150.451140 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.322 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -581.620866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.105095 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.289 local terms energy: -156.031401 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -51.299 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -569.072341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.072341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526189 (E_RNA) where: Base-Base interactions energy: -418.367 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.002 local terms energy: -151.261807 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.454 (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: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -538.468423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.468423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.900450 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.124 local terms energy: -137.111783 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -546.285243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.285243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.605733 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.013 local terms energy: -148.445423 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -618.749489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.749489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.332789 (E_RNA) where: Base-Base interactions energy: -455.020 where: short stacking energy: -182.194 Base-Backbone interact. energy: -0.631 local terms energy: -163.828504 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -606.066599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.066599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532137 (E_RNA) where: Base-Base interactions energy: -448.357 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.001 local terms energy: -158.173961 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -593.707426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.707426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.840251 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.003 local terms energy: -158.941405 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -590.469318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.986759 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.000 local terms energy: -166.204258 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -581.412688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.412688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.492990 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.003 local terms energy: -144.298727 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -578.956389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.956389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.228703 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.050 local terms energy: -152.390239 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -570.152846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.152846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.604598 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.045 local terms energy: -146.799483 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -572.144693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.828559 (E_RNA) where: Base-Base interactions energy: -419.915 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.173 local terms energy: -153.027664 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -562.345990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.345990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522076 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.291 local terms energy: -142.884168 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -523.911132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.911132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.197214 (E_RNA) where: Base-Base interactions energy: -398.995 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.076 local terms energy: -126.125836 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -621.634362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.634362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.706714 (E_RNA) where: Base-Base interactions energy: -458.173 where: short stacking energy: -176.915 Base-Backbone interact. energy: -0.157 local terms energy: -164.209572 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -604.209679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.209679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.410286 (E_RNA) where: Base-Base interactions energy: -446.936 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.046 local terms energy: -158.932974 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -591.825029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.231594 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.002 local terms energy: -157.676331 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -588.141631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.239538 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.001 local terms energy: -154.820382 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -587.622284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.622284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.789229 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.004 local terms energy: -150.607676 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -574.866275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.866275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092046 (E_RNA) where: Base-Base interactions energy: -427.928 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.010 local terms energy: -148.620404 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -563.193775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.193775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.874065 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.003 local terms energy: -145.091828 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -562.281145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.281145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.584391 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.001 local terms energy: -137.854689 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -542.169289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.169289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.847678 (E_RNA) where: Base-Base interactions energy: -407.435 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.007 local terms energy: -135.405693 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -545.704584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.704584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115063 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.002 local terms energy: -132.992224 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -604.758142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.758142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.993367 (E_RNA) where: Base-Base interactions energy: -440.406 where: short stacking energy: -172.940 Base-Backbone interact. energy: -0.046 local terms energy: -166.389605 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -592.542718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.542718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795616 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.046 local terms energy: -151.519155 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -598.199636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.328267 (E_RNA) where: Base-Base interactions energy: -441.083 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.001 local terms energy: -157.244554 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -580.959310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.959310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.252487 (E_RNA) where: Base-Base interactions energy: -434.911 where: short stacking energy: -174.200 Base-Backbone interact. energy: -0.045 local terms energy: -146.774482 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -595.394751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.394751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720442 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.001 local terms energy: -159.473146 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -576.813379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.813379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951507 (E_RNA) where: Base-Base interactions energy: -429.863 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.001 local terms energy: -149.558189 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -569.732863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.732863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.296439 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.001 local terms energy: -158.975594 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -564.554728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.554728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.185650 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.607 local terms energy: -156.754546 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -556.373046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.373046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.657045 (E_RNA) where: Base-Base interactions energy: -422.646 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.073 local terms energy: -133.938337 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -51.508 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: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -541.364646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.364646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.950226 (E_RNA) where: Base-Base interactions energy: -402.877 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.006 local terms energy: -139.067189 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -45.543 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -607.113096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.113096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656908 (E_RNA) where: Base-Base interactions energy: -444.360 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.000 local terms energy: -164.669939 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -596.245856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.245856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398131 (E_RNA) where: Base-Base interactions energy: -439.644 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.013 local terms energy: -156.741028 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -596.459794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.459794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.626398 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.280 local terms energy: -158.237426 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -592.638309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.854964 (E_RNA) where: Base-Base interactions energy: -435.317 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.411 local terms energy: -157.837354 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -580.870474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.870474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.156168 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.003 local terms energy: -159.000159 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -574.212067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378660 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.004 local terms energy: -144.245850 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -571.821072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.896603 (E_RNA) where: Base-Base interactions energy: -429.645 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.166 local terms energy: -142.086369 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -558.947821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.947821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.550956 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.001 local terms energy: -134.456096 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -550.713284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.713284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.281634 (E_RNA) where: Base-Base interactions energy: -410.890 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.024 local terms energy: -140.367319 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -540.252841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.252841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.816591 (E_RNA) where: Base-Base interactions energy: -402.652 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.002 local terms energy: -138.163327 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -47.225 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: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -609.054521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.054521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.286066 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.043 local terms energy: -164.649878 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -606.228152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.720985 (E_RNA) where: Base-Base interactions energy: -448.221 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.000 local terms energy: -158.500007 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -595.057562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.241513 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.004 local terms energy: -157.856255 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -591.551361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.551361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.813982 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -165.776 Base-Backbone interact. energy: 0.412 local terms energy: -155.891732 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -49.370 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: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -586.200454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501126 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.044 local terms energy: -155.308935 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -587.498318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763421 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.011 local terms energy: -149.786021 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -575.763019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.763019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181497 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.000 local terms energy: -146.772685 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -562.618933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.618933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098926 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.004 local terms energy: -150.221815 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -48.696 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: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -555.350609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.710161 (E_RNA) where: Base-Base interactions energy: -415.507 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.239 local terms energy: -139.964036 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -558.818020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.818020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.166823 (E_RNA) where: Base-Base interactions energy: -417.961 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.030 local terms energy: -141.175660 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -615.709586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.709586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.800295 (E_RNA) where: Base-Base interactions energy: -450.048 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.001 local terms energy: -165.751171 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -610.207542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.207542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.717307 (E_RNA) where: Base-Base interactions energy: -448.594 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.003 local terms energy: -162.120805 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -599.307033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.307033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.458902 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.004 local terms energy: -161.204655 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -592.890457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.890457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.006580 (E_RNA) where: Base-Base interactions energy: -439.223 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.001 local terms energy: -157.789967 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -588.199287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.199287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459806 (E_RNA) where: Base-Base interactions energy: -437.909 where: short stacking energy: -169.186 Base-Backbone interact. energy: 0.781 local terms energy: -151.459673 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -581.514305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.772731 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.001 local terms energy: -159.448206 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -571.422357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.422357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055656 (E_RNA) where: Base-Base interactions energy: -418.492 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.001 local terms energy: -153.563021 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -48.179 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: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -576.067895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.785676 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.001 local terms energy: -153.012970 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -566.869595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.606219 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.284 local terms energy: -149.702025 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -47.374 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: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -552.602897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.602897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972464 (E_RNA) where: Base-Base interactions energy: -407.446 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.011 local terms energy: -145.515024 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -618.089948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.089948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.460565 (E_RNA) where: Base-Base interactions energy: -458.007 where: short stacking energy: -182.874 Base-Backbone interact. energy: -0.000 local terms energy: -160.453247 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -599.572535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.572535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.013824 (E_RNA) where: Base-Base interactions energy: -444.802 where: short stacking energy: -175.544 Base-Backbone interact. energy: -0.001 local terms energy: -156.098973 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -600.237244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.237244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.686437 (E_RNA) where: Base-Base interactions energy: -445.739 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.001 local terms energy: -156.423260 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -589.952691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.952691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486840 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.238 local terms energy: -157.792038 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -576.936496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062226 (E_RNA) where: Base-Base interactions energy: -434.510 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.044 local terms energy: -142.927513 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -585.566185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831527 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.006 local terms energy: -155.847406 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -581.247704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.247704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.788840 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.001 local terms energy: -158.574413 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -560.864188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.864188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.027830 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.002 local terms energy: -143.700765 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -557.718798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.718798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.208396 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.013 local terms energy: -145.677033 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -546.302578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.002487 (E_RNA) where: Base-Base interactions energy: -403.074 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.261 local terms energy: -143.667433 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -617.195429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.195429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.356204 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -173.385 Base-Backbone interact. energy: -0.122 local terms energy: -172.040240 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -603.306304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.306304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.662657 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.044 local terms energy: -163.218877 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.468132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.468132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.422786 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -173.072 Base-Backbone interact. energy: -0.001 local terms energy: -162.227212 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -594.036068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225243 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.314 local terms energy: -158.259480 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -585.214478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.214478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681674 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.000 local terms energy: -151.137873 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -579.026152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.026152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.603556 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.005 local terms energy: -162.450994 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.368 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: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -579.173748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.668809 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.001 local terms energy: -153.425077 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -562.809811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.345122 (E_RNA) where: Base-Base interactions energy: -414.656 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.012 local terms energy: -148.676885 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.102 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: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -555.656188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.656188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.133175 (E_RNA) where: Base-Base interactions energy: -406.738 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.004 local terms energy: -149.390512 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -548.970484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.970484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.635480 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.007 local terms energy: -144.124249 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -50.965 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: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -613.610204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.610204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.843439 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -173.718 Base-Backbone interact. energy: -0.001 local terms energy: -171.601578 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -603.988241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.988241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.151927 (E_RNA) where: Base-Base interactions energy: -446.090 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.001 local terms energy: -158.147134 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -596.880569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.880569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.077308 (E_RNA) where: Base-Base interactions energy: -441.693 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.002 local terms energy: -155.750656 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -589.055831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.055831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.403450 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -175.303 Base-Backbone interact. energy: -0.001 local terms energy: -149.041098 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -585.365694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.365694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726580 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.006 local terms energy: -154.976967 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -576.691288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.691288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.934707 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.013 local terms energy: -147.096305 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -568.169436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.169436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695049 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.607 local terms energy: -142.308816 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -575.439442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.439442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684440 (E_RNA) where: Base-Base interactions energy: -432.266 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.001 local terms energy: -144.580207 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -563.113954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.113954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529195 (E_RNA) where: Base-Base interactions energy: -413.107 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.017 local terms energy: -150.405376 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -560.321058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.321058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.843163 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.607 local terms energy: -135.576346 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -49.289 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: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -612.171418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.171418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.252535 (E_RNA) where: Base-Base interactions energy: -444.959 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.000 local terms energy: -167.292979 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -604.419248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.419248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557979 (E_RNA) where: Base-Base interactions energy: -441.847 where: short stacking energy: -171.623 Base-Backbone interact. energy: -0.001 local terms energy: -162.773135 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -601.560320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.560320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738049 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -170.509 Base-Backbone interact. energy: -1.046 local terms energy: -160.355083 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -582.885625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.885625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.945022 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.744 local terms energy: -151.771843 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -579.920764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.920764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314604 (E_RNA) where: Base-Base interactions energy: -427.974 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.007 local terms energy: -152.333401 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -49.772 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: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -579.358006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.358006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.300475 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.199 local terms energy: -152.106077 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -564.718472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.718472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.071050 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.002 local terms energy: -142.551851 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -553.377361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.377361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.078773 (E_RNA) where: Base-Base interactions energy: -413.669 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.004 local terms energy: -140.405258 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -568.651482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.651482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946036 (E_RNA) where: Base-Base interactions energy: -415.939 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.222 local terms energy: -153.245973 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -52.677 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -548.318226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.318226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.682957 (E_RNA) where: Base-Base interactions energy: -415.648 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.011 local terms energy: -133.024450 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -610.741005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.741005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.135234 (E_RNA) where: Base-Base interactions energy: -444.740 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.001 local terms energy: -166.393995 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -51.436 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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -607.556810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.556810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.791603 (E_RNA) where: Base-Base interactions energy: -444.968 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.001 local terms energy: -162.822648 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -586.878754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.878754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.299547 (E_RNA) where: Base-Base interactions energy: -431.984 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.254 local terms energy: -155.061448 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.013 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: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -592.491458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.491458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.713359 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.001 local terms energy: -160.371229 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -582.113130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.450207 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -167.876 Base-Backbone interact. energy: 0.157 local terms energy: -151.081331 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -580.789647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.965040 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.002 local terms energy: -154.772650 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -558.747271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.747271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.185003 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.004 local terms energy: -144.706263 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -47.346 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: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -568.340241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.340241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526655 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.001 local terms energy: -150.097746 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -566.835709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.835709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.214447 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.001 local terms energy: -149.084706 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -49.934 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: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -546.982817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.982817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.283111 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.003 local terms energy: -130.187392 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -614.026746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.026746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.217260 (E_RNA) where: Base-Base interactions energy: -445.714 where: short stacking energy: -176.879 Base-Backbone interact. energy: -0.000 local terms energy: -169.074515 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -604.318358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.318358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.500765 (E_RNA) where: Base-Base interactions energy: -449.498 where: short stacking energy: -173.843 Base-Backbone interact. energy: -0.576 local terms energy: -154.430883 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -591.925227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.200012 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.002 local terms energy: -155.943545 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -587.075208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.404252 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.004 local terms energy: -153.594984 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -578.486391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.486391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547498 (E_RNA) where: Base-Base interactions energy: -430.904 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.042 local terms energy: -147.947018 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -573.045396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.045396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.219296 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.241 local terms energy: -146.546293 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -575.957409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.782457 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.576 local terms energy: -143.456997 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -561.201483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.573214 (E_RNA) where: Base-Base interactions energy: -415.324 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.044 local terms energy: -146.204723 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.367 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -551.353407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.353407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.780477 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.024 local terms energy: -139.296158 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -542.107082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.107082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.222652 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.159 local terms energy: -110.593032 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -3.635 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -598.931594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.931594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.365775 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.589 local terms energy: -165.181690 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -602.447836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.447836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.768978 (E_RNA) where: Base-Base interactions energy: -449.005 where: short stacking energy: -174.965 Base-Backbone interact. energy: -0.239 local terms energy: -154.117461 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -595.509323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.036453 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.000 local terms energy: -155.852802 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -580.682290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.682290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.809500 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.042 local terms energy: -154.778033 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -577.349462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.349462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.423891 (E_RNA) where: Base-Base interactions energy: -430.449 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.240 local terms energy: -146.735583 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -577.002245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.371184 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.126 local terms energy: -150.471498 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -575.535944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.535944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644269 (E_RNA) where: Base-Base interactions energy: -434.105 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.010 local terms energy: -141.529012 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -566.278065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.278065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.785440 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.009 local terms energy: -143.588229 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -551.498244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.876389 (E_RNA) where: Base-Base interactions energy: -413.077 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.002 local terms energy: -138.797427 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -548.239988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.239988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.959763 (E_RNA) where: Base-Base interactions energy: -410.293 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.684 local terms energy: -137.983075 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.631784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.631784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.974554 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -178.550 Base-Backbone interact. energy: -0.790 local terms energy: -161.331716 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -611.234145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.234145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.782708 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -175.475 Base-Backbone interact. energy: -0.000 local terms energy: -172.672007 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -52.118 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: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -593.096285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376443 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.124 local terms energy: -161.888690 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.482 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: 253 Temperature: 1.050000 Total energy: -595.239079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.239079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522304 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.124 local terms energy: -158.740736 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -588.256738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868328 (E_RNA) where: Base-Base interactions energy: -442.504 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.010 local terms energy: -146.355068 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -51.447 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: 253 Temperature: 1.150000 Total energy: -579.097247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.097247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463165 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.592 local terms energy: -156.635901 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.852 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: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -561.099196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.997801 (E_RNA) where: Base-Base interactions energy: -412.795 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.023 local terms energy: -149.311917 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -558.685494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.998686 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.001 local terms energy: -131.523674 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -45.052 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: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -557.210384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.210384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.818958 (E_RNA) where: Base-Base interactions energy: -407.262 where: short stacking energy: -153.865 Base-Backbone interact. energy: -0.129 local terms energy: -150.427982 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.216 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -559.124045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.124045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798532 (E_RNA) where: Base-Base interactions energy: -417.134 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.590 local terms energy: -142.074713 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -48.261 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -605.829132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.954615 (E_RNA) where: Base-Base interactions energy: -445.037 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.001 local terms energy: -161.468531 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -602.875799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.875799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.061542 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.001 local terms energy: -158.582350 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -603.471120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.471120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.854175 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.156 local terms energy: -171.322848 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -595.270750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.270750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603101 (E_RNA) where: Base-Base interactions energy: -441.622 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.094 local terms energy: -153.887015 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -582.738396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.738396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.967754 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -169.231 Base-Backbone interact. energy: 0.257 local terms energy: -141.765584 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -579.123161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.123161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.502367 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.004 local terms energy: -149.134752 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -562.870087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505185 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.710 local terms energy: -148.561575 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -561.594459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.008902 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.005 local terms energy: -138.305523 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -46.920 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -557.941008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.941008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.386718 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.000 local terms energy: -141.743520 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -552.512135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.512135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.693734 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.001 local terms energy: -135.119300 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -47.245 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -604.611188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.744057 (E_RNA) where: Base-Base interactions energy: -441.768 where: short stacking energy: -172.307 Base-Backbone interact. energy: -0.001 local terms energy: -162.975115 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -601.659864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.734700 (E_RNA) where: Base-Base interactions energy: -444.941 where: short stacking energy: -175.674 Base-Backbone interact. energy: -0.004 local terms energy: -156.789739 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -594.332813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.645286 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.002 local terms energy: -154.234036 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -51.794 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: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -591.627080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.627080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.118734 (E_RNA) where: Base-Base interactions energy: -431.461 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.000 local terms energy: -160.657220 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.500 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -577.543704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.543704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.898456 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.221 local terms energy: -149.391615 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -49.602 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: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -587.105348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.105348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321797 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.004 local terms energy: -154.626200 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -576.007817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.230983 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.245 local terms energy: -153.023307 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -558.420057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.420057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.666735 (E_RNA) where: Base-Base interactions energy: -425.387 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.216 local terms energy: -133.063813 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -555.010382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.010382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.532497 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.216 local terms energy: -140.289448 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.488 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: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -550.370062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.807855 (E_RNA) where: Base-Base interactions energy: -415.938 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.197 local terms energy: -135.976318 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -615.471635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.471635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.524483 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.000 local terms energy: -169.212973 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -595.543391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.840112 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.005 local terms energy: -158.489578 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -597.651914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958652 (E_RNA) where: Base-Base interactions energy: -442.223 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.212 local terms energy: -155.523624 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -593.718756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.980448 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.239 local terms energy: -158.256261 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -589.824080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.309164 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.000 local terms energy: -155.860940 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -570.969349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.969349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.524515 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.000 local terms energy: -155.528610 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -567.415786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.415786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.066321 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.164 local terms energy: -153.965873 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -560.070663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324660 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.001 local terms energy: -142.180418 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -49.364 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -565.384604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.384604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.870170 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.239 local terms energy: -145.242949 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.673 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: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -567.013760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.013760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.285937 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.293 local terms energy: -145.979359 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -610.543908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.543908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.865430 (E_RNA) where: Base-Base interactions energy: -442.484 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.402 local terms energy: -167.979375 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -51.147 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: 257 Temperature: 0.950000 Total energy: -597.318676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.318676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.416987 (E_RNA) where: Base-Base interactions energy: -447.357 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.115 local terms energy: -150.409206 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -594.424814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.424814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.736909 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.001 local terms energy: -157.154700 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -585.643095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.643095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.067056 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.280 local terms energy: -149.426566 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -571.959888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.959888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.360821 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.005 local terms energy: -145.741137 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.180 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: 257 Temperature: 1.150000 Total energy: -569.161139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.523372 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.002 local terms energy: -138.026084 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -559.538131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.030620 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.007 local terms energy: -147.407833 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -45.836 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -559.551706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.551706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.048294 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.002 local terms energy: -139.212833 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -558.960189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.960189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.247656 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.001 local terms energy: -142.087786 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -50.561 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: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -549.025562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.025562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007046 (E_RNA) where: Base-Base interactions energy: -419.137 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.002 local terms energy: -130.867857 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -49.166 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -606.113802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.113802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.203196 (E_RNA) where: Base-Base interactions energy: -442.182 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.003 local terms energy: -164.017989 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -601.081873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.235172 (E_RNA) where: Base-Base interactions energy: -436.260 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.169 local terms energy: -164.805692 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -596.782169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.782169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917038 (E_RNA) where: Base-Base interactions energy: -440.575 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.000 local terms energy: -156.681407 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -604.037418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.037418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.138802 (E_RNA) where: Base-Base interactions energy: -445.184 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.001 local terms energy: -158.953148 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -581.023566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.462834 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.014 local terms energy: -147.975155 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -49.915 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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -573.463254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.875835 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.005 local terms energy: -149.343539 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -569.241635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.612401 (E_RNA) where: Base-Base interactions energy: -423.124 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.000 local terms energy: -146.487751 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -550.479885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.479885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.771397 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.043 local terms energy: -139.717333 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -545.989137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.989137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.844546 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.005 local terms energy: -148.964683 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -557.030269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.235848 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.004 local terms energy: -134.209876 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -616.970698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.970698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.214927 (E_RNA) where: Base-Base interactions energy: -453.244 where: short stacking energy: -176.704 Base-Backbone interact. energy: -0.002 local terms energy: -164.993474 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -594.999757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.999757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480901 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -174.242 Base-Backbone interact. energy: -0.003 local terms energy: -155.564476 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.204 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: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -603.185174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.185174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.460591 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.001 local terms energy: -161.547232 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -587.582038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.582038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.941989 (E_RNA) where: Base-Base interactions energy: -439.302 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.291 local terms energy: -148.348652 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -578.021652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.444425 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.131 local terms energy: -148.821978 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -574.965324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.965324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.355040 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -160.057 Base-Backbone interact. energy: 2.124 local terms energy: -155.343313 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -570.223217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.223217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.444558 (E_RNA) where: Base-Base interactions energy: -431.000 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.028 local terms energy: -140.378314 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.221 (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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -560.138096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.138096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.483526 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.005 local terms energy: -143.843498 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.345 (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: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -566.760762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.760762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.062660 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.221 local terms energy: -145.007953 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -558.736622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.736622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.316902 (E_RNA) where: Base-Base interactions energy: -404.289 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.041 local terms energy: -154.986120 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -610.001060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.001060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.268394 (E_RNA) where: Base-Base interactions energy: -446.307 where: short stacking energy: -174.919 Base-Backbone interact. energy: -0.212 local terms energy: -163.749490 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.509 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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -608.826968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.826968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.078976 (E_RNA) where: Base-Base interactions energy: -445.893 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.123 local terms energy: -163.062662 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -51.047 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: 260 Temperature: 1.000000 Total energy: -595.655980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.655980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.197431 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.005 local terms energy: -163.126754 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.280 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: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -593.211593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.211593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.328937 (E_RNA) where: Base-Base interactions energy: -435.077 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.001 local terms energy: -158.250966 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -583.215104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.215104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.343243 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.123 local terms energy: -158.840824 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -569.544822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.544822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.594350 (E_RNA) where: Base-Base interactions energy: -423.098 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.575 local terms energy: -145.921410 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -558.193682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.193682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.552131 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.007 local terms energy: -137.034254 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -558.112294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.112294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.236917 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.026 local terms energy: -142.462073 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -560.551200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.551200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911539 (E_RNA) where: Base-Base interactions energy: -416.541 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.044 local terms energy: -144.326787 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -548.852931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.852931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.446286 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.002 local terms energy: -144.379458 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -614.311135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.311135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.589185 (E_RNA) where: Base-Base interactions energy: -450.382 where: short stacking energy: -178.585 Base-Backbone interact. energy: -0.281 local terms energy: -163.926683 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -606.755505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.755505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.210523 (E_RNA) where: Base-Base interactions energy: -448.728 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.008 local terms energy: -158.474265 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -594.470105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.470105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.691931 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.002 local terms energy: -156.016014 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -581.269795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.269795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514924 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.007 local terms energy: -153.895644 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -594.085645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424397 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.211 local terms energy: -156.140876 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -572.922306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.922306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.191348 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.125 local terms energy: -145.321658 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -555.695349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.695349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.364726 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.005 local terms energy: -142.162613 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -561.350295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.534366 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.125 local terms energy: -144.217877 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -553.631635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.631635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.688883 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.097 local terms energy: -132.813918 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -550.956903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.956903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312420 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.006 local terms energy: -148.000512 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -607.590229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.590229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.779657 (E_RNA) where: Base-Base interactions energy: -448.580 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.001 local terms energy: -159.199085 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -614.456928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.456928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.643320 (E_RNA) where: Base-Base interactions energy: -445.672 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.000 local terms energy: -168.971079 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -605.815784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.815784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.454368 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -175.841 Base-Backbone interact. energy: -0.001 local terms energy: -161.366892 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.613 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: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -604.280354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.280354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.393681 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -173.136 Base-Backbone interact. energy: -0.211 local terms energy: -164.618118 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -602.555566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.555566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.081401 (E_RNA) where: Base-Base interactions energy: -439.195 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.124 local terms energy: -163.763176 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -573.494912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.879423 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.008 local terms energy: -153.851558 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -50.685 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -568.945115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.945115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.028389 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.045 local terms energy: -146.964434 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -551.125362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.125362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.556884 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.003 local terms energy: -129.282229 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -10.344 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -557.457667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.457667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.633800 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.158 local terms energy: -138.749434 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -557.216191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.216191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748393 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.003 local terms energy: -134.532058 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -612.325247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.325247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.645970 (E_RNA) where: Base-Base interactions energy: -448.880 where: short stacking energy: -174.182 Base-Backbone interact. energy: -0.001 local terms energy: -163.764521 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -53.165 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -607.096510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.096510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.491313 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.000 local terms energy: -165.907599 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -591.813562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.813562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.264489 (E_RNA) where: Base-Base interactions energy: -428.164 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.005 local terms energy: -164.095545 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -49.969 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: 263 Temperature: 1.050000 Total energy: -582.732038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912295 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.335 local terms energy: -154.298410 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -597.649060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029454 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.000 local terms energy: -160.003285 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -559.719349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.719349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.135435 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.088 local terms energy: -144.548732 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -570.798953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.798953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076489 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.013 local terms energy: -141.252461 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -555.554132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.475387 (E_RNA) where: Base-Base interactions energy: -408.050 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.003 local terms energy: -148.421810 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -542.478826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.478826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.991798 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.008 local terms energy: -140.949472 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -45.374 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: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -546.946192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.946192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.784160 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.021 local terms energy: -137.334262 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -48.520 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: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -607.181640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.365899 (E_RNA) where: Base-Base interactions energy: -437.613 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.002 local terms energy: -169.750929 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -604.685601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.685601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.090226 (E_RNA) where: Base-Base interactions energy: -441.876 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.002 local terms energy: -163.212955 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -599.937290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.937290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.428382 (E_RNA) where: Base-Base interactions energy: -441.164 where: short stacking energy: -170.188 Base-Backbone interact. energy: 2.043 local terms energy: -161.307177 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -590.883514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.883514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.105395 (E_RNA) where: Base-Base interactions energy: -432.927 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.001 local terms energy: -158.177725 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -575.309098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.309098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.767156 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.039 local terms energy: -146.165758 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -46.713 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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -575.512543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.847553 (E_RNA) where: Base-Base interactions energy: -431.092 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.001 local terms energy: -144.754559 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -566.259403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.259403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.449315 (E_RNA) where: Base-Base interactions energy: -418.892 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.382 local terms energy: -147.175237 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -550.387746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.387746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022868 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.001 local terms energy: -150.242479 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -544.930788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.930788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.133212 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.003 local terms energy: -125.042807 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -554.383216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.383216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.992380 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.003 local terms energy: -146.945888 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -610.619377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.619377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.008482 (E_RNA) where: Base-Base interactions energy: -448.645 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.001 local terms energy: -162.362778 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -50.171 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: 265 Temperature: 0.950000 Total energy: -604.211809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.211809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.413453 (E_RNA) where: Base-Base interactions energy: -444.581 where: short stacking energy: -175.086 Base-Backbone interact. energy: -0.042 local terms energy: -159.790606 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -593.836462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.836462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037370 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.005 local terms energy: -165.854821 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -603.506484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.506484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.663370 (E_RNA) where: Base-Base interactions energy: -446.127 where: short stacking energy: -176.280 Base-Backbone interact. energy: -0.001 local terms energy: -157.535409 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -575.263147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.589949 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.285 local terms energy: -150.222246 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -571.719137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.719137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710663 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -161.228 Base-Backbone interact. energy: 0.391 local terms energy: -151.984213 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -565.777388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.777388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042065 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.245 local terms energy: -146.473475 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -552.541132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.541132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.411441 (E_RNA) where: Base-Base interactions energy: -404.706 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.012 local terms energy: -148.693592 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -49.962 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: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -563.489870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.489870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.107715 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.240 local terms energy: -145.979594 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -558.999426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.999426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496837 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.007 local terms energy: -129.484527 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -609.901174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.901174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.300896 (E_RNA) where: Base-Base interactions energy: -442.446 where: short stacking energy: -174.671 Base-Backbone interact. energy: -0.289 local terms energy: -167.565317 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -603.742754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.742754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054545 (E_RNA) where: Base-Base interactions energy: -445.863 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.004 local terms energy: -158.187733 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -600.991056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.991056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801093 (E_RNA) where: Base-Base interactions energy: -443.478 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.002 local terms energy: -158.320632 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.531 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: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -581.982315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.982315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382828 (E_RNA) where: Base-Base interactions energy: -428.461 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.362 local terms energy: -154.600587 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -578.345344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.345344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.431921 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.082 local terms energy: -148.038910 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -575.649066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.221790 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.027 local terms energy: -158.044836 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.572 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: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -564.572974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.572974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763146 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.018 local terms energy: -143.304183 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -558.760890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.760890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340823 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.044 local terms energy: -141.202584 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -49.342 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -554.753867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.753867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.124424 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.280 local terms energy: -139.266943 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -566.646902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.646902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.378328 (E_RNA) where: Base-Base interactions energy: -416.438 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.001 local terms energy: -150.939688 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -45.962 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: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -607.565873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.565873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.712942 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.191 local terms energy: -162.714176 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -598.765000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.765000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920803 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.001 local terms energy: -156.740223 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -602.024562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.024562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337680 (E_RNA) where: Base-Base interactions energy: -441.089 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.042 local terms energy: -161.206471 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -585.076646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.277800 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.003 local terms energy: -159.695349 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -586.845116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.845116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584748 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.001 local terms energy: -164.748496 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.190 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: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -576.344187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.759277 (E_RNA) where: Base-Base interactions energy: -430.041 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.204 local terms energy: -146.513786 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -565.946239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.946239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.720570 (E_RNA) where: Base-Base interactions energy: -422.191 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.006 local terms energy: -144.523304 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -49.382 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -574.228973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.228973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.434515 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.218 local terms energy: -144.327127 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -547.844019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.844019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.736357 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.442 local terms energy: -151.707467 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -538.814323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.814323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.189632 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.042 local terms energy: -129.890284 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -604.052910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.052910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351304 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.043 local terms energy: -164.825362 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.634 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -607.277800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.277800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.462418 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.002 local terms energy: -168.802308 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -591.077231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618442 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.241 local terms energy: -151.791480 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -49.342 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: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -601.438385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.438385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.854365 (E_RNA) where: Base-Base interactions energy: -444.395 where: short stacking energy: -173.089 Base-Backbone interact. energy: -0.006 local terms energy: -157.454203 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.857 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -578.243676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.243676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.532333 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.007 local terms energy: -146.956214 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -571.439772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.439772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.022412 (E_RNA) where: Base-Base interactions energy: -427.793 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.336 local terms energy: -143.893072 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -570.025514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.025514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.467569 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.343 local terms energy: -150.119462 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -555.560283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.339869 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.004 local terms energy: -148.877841 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -566.997980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.997980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.750174 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.002 local terms energy: -156.602820 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -552.542856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.542856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.054749 (E_RNA) where: Base-Base interactions energy: -404.369 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.002 local terms energy: -148.682994 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -48.625 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: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -614.261793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.261793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.580143 (E_RNA) where: Base-Base interactions energy: -442.377 where: short stacking energy: -176.284 Base-Backbone interact. energy: -0.010 local terms energy: -172.192837 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -596.760789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.760789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.427110 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.003 local terms energy: -160.411863 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.515 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: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -594.038480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.191551 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.042 local terms energy: -156.308488 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -588.391183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.391183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.532368 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.061 local terms energy: -159.875933 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -584.793961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.245738 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.290 local terms energy: -152.479563 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -580.223373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525121 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -165.611 Base-Backbone interact. energy: 0.511 local terms energy: -150.386788 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -47.225 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -565.858753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.858753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.418768 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.012 local terms energy: -144.631537 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -566.307889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.307889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.609078 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.001 local terms energy: -146.542679 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -557.930399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767584 (E_RNA) where: Base-Base interactions energy: -417.288 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.002 local terms energy: -141.478035 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -539.859918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.859918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.036501 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.043 local terms energy: -125.643745 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -606.772601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.772601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.167205 (E_RNA) where: Base-Base interactions energy: -438.739 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.574 local terms energy: -168.515294 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -608.248361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.248361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.575854 (E_RNA) where: Base-Base interactions energy: -446.537 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.576 local terms energy: -161.462951 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.723 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: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -591.674615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.674615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.044083 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.008 local terms energy: -163.244999 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -596.272750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.272750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.886595 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.000 local terms energy: -157.658395 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.280 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -582.380965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.380965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.601742 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.183 local terms energy: -148.870379 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -566.298375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.298375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.854972 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.037 local terms energy: -141.579109 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -578.779697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.779697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.226849 (E_RNA) where: Base-Base interactions energy: -434.759 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.000 local terms energy: -144.728426 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -580.974045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.974045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.438074 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.007 local terms energy: -155.588475 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -551.113159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.113159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.005600 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.001 local terms energy: -140.365133 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -545.748729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.748729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.425986 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.003 local terms energy: -136.710923 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -45.032 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -612.128498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.128498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.479997 (E_RNA) where: Base-Base interactions energy: -450.775 where: short stacking energy: -178.259 Base-Backbone interact. energy: -0.214 local terms energy: -164.707707 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -610.123129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.123129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.442639 (E_RNA) where: Base-Base interactions energy: -448.873 where: short stacking energy: -175.633 Base-Backbone interact. energy: -0.001 local terms energy: -161.568437 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -597.728798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.094568 (E_RNA) where: Base-Base interactions energy: -436.849 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.290 local terms energy: -160.955999 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.242 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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -584.625017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.794775 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.002 local terms energy: -151.973176 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -586.327359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933356 (E_RNA) where: Base-Base interactions energy: -427.933 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.239 local terms energy: -158.761348 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -573.241113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521229 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.013 local terms energy: -144.223542 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -574.009820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265239 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.214 local terms energy: -152.785311 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -563.087734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.087734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.214429 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.003 local terms energy: -141.948510 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -570.259891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.259891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513018 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.018 local terms energy: -152.612097 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -554.921772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.617161 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.003 local terms energy: -137.822527 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -609.873803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.873803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.940349 (E_RNA) where: Base-Base interactions energy: -448.026 where: short stacking energy: -174.461 Base-Backbone interact. energy: -0.199 local terms energy: -161.715171 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -606.917345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.917345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.195049 (E_RNA) where: Base-Base interactions energy: -438.360 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.006 local terms energy: -170.105757 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -600.469977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.469977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.754021 (E_RNA) where: Base-Base interactions energy: -444.472 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.001 local terms energy: -156.281373 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -592.532222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.532222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.763198 (E_RNA) where: Base-Base interactions energy: -433.812 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.213 local terms energy: -158.738286 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -581.613677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.613677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.908986 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.167 local terms energy: -150.511462 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -590.125451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.125451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.628799 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.001 local terms energy: -168.254612 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -48.727 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: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -576.235504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.235504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.491968 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.014 local terms energy: -151.903668 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -573.470593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.470593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.555233 (E_RNA) where: Base-Base interactions energy: -432.539 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.239 local terms energy: -140.776681 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -555.252678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.252678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485229 (E_RNA) where: Base-Base interactions energy: -418.498 where: short stacking energy: -158.792 Base-Backbone interact. energy: 1.083 local terms energy: -139.558210 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -542.515161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.515161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.971451 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.001 local terms energy: -131.759524 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -611.871024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.871024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.042373 (E_RNA) where: Base-Base interactions energy: -445.847 where: short stacking energy: -172.685 Base-Backbone interact. energy: -0.002 local terms energy: -167.188333 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -608.457851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.457851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.543090 (E_RNA) where: Base-Base interactions energy: -450.706 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.123 local terms energy: -157.714773 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -594.900590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.900590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.443762 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.239 local terms energy: -160.389204 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -608.608381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.608381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813775 (E_RNA) where: Base-Base interactions energy: -436.743 where: short stacking energy: -174.489 Base-Backbone interact. energy: -0.158 local terms energy: -171.912651 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -580.948234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.948234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.214956 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.003 local terms energy: -157.683584 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -50.271 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: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -575.238749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.238749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.672513 (E_RNA) where: Base-Base interactions energy: -421.556 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.122 local terms energy: -153.994631 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -569.288306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.288306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.735317 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.012 local terms energy: -147.934950 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -554.994555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.994555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.930384 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.002 local terms energy: -144.778524 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -554.702911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.702911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999473 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.281 local terms energy: -141.654068 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -541.957894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.957894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.567164 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.005 local terms energy: -140.331572 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -613.523873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.523873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.609369 (E_RNA) where: Base-Base interactions energy: -448.836 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.000 local terms energy: -164.864123 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -603.230480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.230480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.326785 (E_RNA) where: Base-Base interactions energy: -444.379 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.042 local terms energy: -158.905677 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -604.473604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.473604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940385 (E_RNA) where: Base-Base interactions energy: -433.806 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.000 local terms energy: -171.133687 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -590.268367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728680 (E_RNA) where: Base-Base interactions energy: -434.416 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.127 local terms energy: -156.186481 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -581.645977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.645977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286613 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -158.514 Base-Backbone interact. energy: 0.120 local terms energy: -158.874914 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -51.230 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: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -571.696424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.696424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913102 (E_RNA) where: Base-Base interactions energy: -424.184 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.081 local terms energy: -147.647944 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -570.749877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.749877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073490 (E_RNA) where: Base-Base interactions energy: -415.530 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.001 local terms energy: -156.825264 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -563.636467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.938058 (E_RNA) where: Base-Base interactions energy: -421.111 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.082 local terms energy: -142.744935 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -544.608902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.608902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914561 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.026 local terms energy: -130.698767 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -536.387023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.387023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.855682 (E_RNA) where: Base-Base interactions energy: -402.430 where: short stacking energy: -155.080 Base-Backbone interact. energy: 0.123 local terms energy: -134.610759 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.469 (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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -613.481525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.481525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.589034 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.001 local terms energy: -169.856463 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -600.028890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.628366 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -167.098 Base-Backbone interact. energy: 0.102 local terms energy: -162.447589 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -50.605 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -606.956157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.956157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.087514 (E_RNA) where: Base-Base interactions energy: -441.760 where: short stacking energy: -175.081 Base-Backbone interact. energy: -0.003 local terms energy: -165.324271 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -589.087172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.087172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127906 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.003 local terms energy: -148.297484 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -581.852451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.852451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.083097 (E_RNA) where: Base-Base interactions energy: -440.373 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.006 local terms energy: -141.784680 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -561.219592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.219592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.767338 (E_RNA) where: Base-Base interactions energy: -419.459 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.125 local terms energy: -143.620883 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -571.893695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.893695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356454 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.002 local terms energy: -150.912538 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -568.654041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.141682 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.004 local terms energy: -143.948844 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -564.404949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.404949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.922735 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.004 local terms energy: -152.634670 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -48.504 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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -520.686333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.686333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.334192 (E_RNA) where: Base-Base interactions energy: -387.481 where: short stacking energy: -139.149 Base-Backbone interact. energy: 0.006 local terms energy: -134.664545 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -614.850674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.850674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.141849 (E_RNA) where: Base-Base interactions energy: -451.835 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.042 local terms energy: -163.264552 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -604.728960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.728960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.854404 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.002 local terms energy: -160.174820 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -598.041202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.445417 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -174.767 Base-Backbone interact. energy: -0.002 local terms energy: -157.890952 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -603.711613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.711613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.277495 (E_RNA) where: Base-Base interactions energy: -446.757 where: short stacking energy: -177.471 Base-Backbone interact. energy: -0.002 local terms energy: -157.518779 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.474 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -580.167418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.167418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.396402 (E_RNA) where: Base-Base interactions energy: -430.636 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.002 local terms energy: -152.584099 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -588.066239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.239439 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.156 local terms energy: -154.478951 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -566.428101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.428101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.909042 (E_RNA) where: Base-Base interactions energy: -429.325 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.002 local terms energy: -137.582000 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -49.994 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: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -553.200105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.200105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.517668 (E_RNA) where: Base-Base interactions energy: -406.050 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.002 local terms energy: -148.375632 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -543.926474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.926474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.320423 (E_RNA) where: Base-Base interactions energy: -411.880 where: short stacking energy: -155.479 Base-Backbone interact. energy: 0.023 local terms energy: -132.462655 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -536.266679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.266679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.590755 (E_RNA) where: Base-Base interactions energy: -410.290 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.002 local terms energy: -126.772343 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -9.676 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -615.619058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.619058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.743524 (E_RNA) where: Base-Base interactions energy: -447.424 where: short stacking energy: -176.126 Base-Backbone interact. energy: -0.122 local terms energy: -168.355714 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -597.590310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.682678 (E_RNA) where: Base-Base interactions energy: -441.561 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.000 local terms energy: -156.121118 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -601.566221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.566221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.686775 (E_RNA) where: Base-Base interactions energy: -443.383 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.254 local terms energy: -158.050017 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -595.692357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.692357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874281 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.156 local terms energy: -165.659164 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -47.609 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -579.401495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.401495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.850881 (E_RNA) where: Base-Base interactions energy: -434.876 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.002 local terms energy: -148.978269 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -577.351996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.351996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.583448 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.149 local terms energy: -155.917377 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -571.486345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.486345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.771303 (E_RNA) where: Base-Base interactions energy: -430.859 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.000 local terms energy: -140.912043 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -47.225 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -566.531453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.531453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416314 (E_RNA) where: Base-Base interactions energy: -409.226 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.002 local terms energy: -158.589217 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -562.956127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.956127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347901 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -163.366 Base-Backbone interact. energy: 3.531 local terms energy: -141.321656 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -543.286501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.286501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.525785 (E_RNA) where: Base-Base interactions energy: -413.470 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.164 local terms energy: -131.448882 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -605.299626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.299626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.465544 (E_RNA) where: Base-Base interactions energy: -448.096 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.001 local terms energy: -157.369361 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -598.130370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.130370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.419322 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.002 local terms energy: -163.284214 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -593.376221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.376221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.658604 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.020 local terms energy: -160.437252 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -46.789 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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -596.223165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.223165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.422487 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.469 local terms energy: -162.331428 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -585.951999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.951999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.204192 (E_RNA) where: Base-Base interactions energy: -426.621 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.125 local terms energy: -160.039949 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -581.209904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.209904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.394947 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.001 local terms energy: -156.768974 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -581.239130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.239130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471394 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.010 local terms energy: -156.283731 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -564.441737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.441737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.626776 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.006 local terms energy: -141.925897 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -562.305889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.305889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782368 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.000 local terms energy: -147.179109 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -543.047402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.047402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.488648 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.288 local terms energy: -129.537384 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -613.949511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.949511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.995609 (E_RNA) where: Base-Base interactions energy: -450.131 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.001 local terms energy: -163.864065 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -606.890140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.890140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.978245 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.008 local terms energy: -160.467101 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -594.162721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.162721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606109 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.001 local terms energy: -155.064055 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -594.444223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.444223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.623021 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.575 local terms energy: -161.804053 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -593.075397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388100 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.010 local terms energy: -159.946316 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.578 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: 279 Temperature: 1.150000 Total energy: -578.933717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.933717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.262901 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -160.636 Base-Backbone interact. energy: 0.162 local terms energy: -152.166691 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -580.726697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.726697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.066669 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.000 local terms energy: -155.859353 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -565.617348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.823764 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.002 local terms energy: -149.826085 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -569.620478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810153 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.044 local terms energy: -149.275924 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -516.103684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.103684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.409922 (E_RNA) where: Base-Base interactions energy: -395.078 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.010 local terms energy: -122.760789 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -611.378669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.378669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.419259 (E_RNA) where: Base-Base interactions energy: -447.440 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.042 local terms energy: -163.937800 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -603.095335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.095335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.438873 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.042 local terms energy: -159.808530 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -607.865337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.865337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.168434 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.005 local terms energy: -164.578513 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -590.257123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.257123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.392396 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.027 local terms energy: -159.467892 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -578.849957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.001724 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.158 local terms energy: -147.570209 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -579.909103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201491 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.043 local terms energy: -148.514284 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -573.488559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.832062 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.001 local terms energy: -150.050887 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -557.671299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.671299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073454 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -164.283 Base-Backbone interact. energy: 0.435 local terms energy: -142.260112 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -48.812 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: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -564.973233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.973233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.048835 (E_RNA) where: Base-Base interactions energy: -412.416 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.143 local terms energy: -154.992978 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -534.574390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.574390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.746939 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.002 local terms energy: -130.054089 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -613.642680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.642680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.733285 (E_RNA) where: Base-Base interactions energy: -446.375 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.000 local terms energy: -167.357694 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -604.169966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.169966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.473930 (E_RNA) where: Base-Base interactions energy: -440.537 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.001 local terms energy: -164.200808 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -599.871618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.871618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.182669 (E_RNA) where: Base-Base interactions energy: -441.678 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.003 local terms energy: -158.502121 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -50.845 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -585.734822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.057314 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.055 local terms energy: -153.816432 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.522 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: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -577.397207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.397207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.536958 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.001 local terms energy: -152.471709 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -582.419981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073160 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.000 local terms energy: -157.964616 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -568.314348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616700 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.001 local terms energy: -136.237610 where: bonds (distance) C4'-P energy: -8.365 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -568.141119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.141119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.336807 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.123 local terms energy: -148.953745 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -545.947187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.947187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.577146 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.014 local terms energy: -135.719943 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -526.942613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.942613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.632169 (E_RNA) where: Base-Base interactions energy: -393.345 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.007 local terms energy: -134.280705 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -609.881219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.881219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.188263 (E_RNA) where: Base-Base interactions energy: -443.301 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.280 local terms energy: -166.608090 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -609.585667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.585667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.734900 (E_RNA) where: Base-Base interactions energy: -447.038 where: short stacking energy: -174.981 Base-Backbone interact. energy: 0.396 local terms energy: -163.092397 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -591.140767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.140767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645833 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.001 local terms energy: -160.421691 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -589.876646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.876646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.227338 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -173.030 Base-Backbone interact. energy: -0.740 local terms energy: -147.473129 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -599.009340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.009340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.244418 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.822 local terms energy: -169.372630 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -583.018461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.452249 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.123 local terms energy: -158.394952 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -567.679636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.679636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979219 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.123 local terms energy: -142.608113 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -560.653060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.653060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.968922 (E_RNA) where: Base-Base interactions energy: -413.283 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.039 local terms energy: -147.646631 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -47.908 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: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -545.251509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.251509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.690099 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.003 local terms energy: -132.202629 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -541.386618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.386618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.447178 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.290 local terms energy: -145.168071 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -612.689557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.689557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.777969 (E_RNA) where: Base-Base interactions energy: -452.006 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.000 local terms energy: -161.007125 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -601.200482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.901050 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.002 local terms energy: -162.944715 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -592.776592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.251477 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.001 local terms energy: -162.725577 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -585.358263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.358263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.658968 (E_RNA) where: Base-Base interactions energy: -427.578 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.051 local terms energy: -158.030607 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -587.748341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.347663 (E_RNA) where: Base-Base interactions energy: -429.901 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.241 local terms energy: -158.205375 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.879 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -574.692671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.692671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.848760 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.004 local terms energy: -155.104215 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -576.594130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.594130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.928429 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.001 local terms energy: -162.918654 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -562.980817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.980817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412079 (E_RNA) where: Base-Base interactions energy: -423.082 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.001 local terms energy: -141.497010 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -552.830481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.830481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.960533 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.539 local terms energy: -131.548075 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -541.840246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.840246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.179777 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.020 local terms energy: -133.985898 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -613.587389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.587389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.919136 (E_RNA) where: Base-Base interactions energy: -445.191 where: short stacking energy: -173.703 Base-Backbone interact. energy: -0.004 local terms energy: -168.724278 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -602.908130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.908130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221320 (E_RNA) where: Base-Base interactions energy: -439.985 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.001 local terms energy: -163.235391 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -591.629441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.629441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867560 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.001 local terms energy: -151.940733 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -592.504408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.504408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.923806 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.413 local terms energy: -157.871929 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -47.980 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: 284 Temperature: 1.100000 Total energy: -578.508251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.508251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.667120 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.007 local terms energy: -152.391676 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -585.744113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.744113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.329370 (E_RNA) where: Base-Base interactions energy: -426.718 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.000 local terms energy: -159.855048 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -570.845192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.132206 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.001 local terms energy: -141.755217 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -563.441814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816745 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.012 local terms energy: -146.176862 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -553.064870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.064870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.457509 (E_RNA) where: Base-Base interactions energy: -402.461 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.177 local terms energy: -150.819994 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -529.597512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.597512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.068802 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.469 local terms energy: -130.111840 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -45.939 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -601.626547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.626547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907064 (E_RNA) where: Base-Base interactions energy: -445.026 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.005 local terms energy: -157.119995 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -611.854748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.854748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.114668 (E_RNA) where: Base-Base interactions energy: -440.749 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.000 local terms energy: -171.365371 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -590.556589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.711316 (E_RNA) where: Base-Base interactions energy: -439.260 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.006 local terms energy: -151.444895 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -586.340905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.340905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.720058 (E_RNA) where: Base-Base interactions energy: -425.202 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.007 local terms energy: -161.510260 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -577.434284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.434284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.665882 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.002 local terms energy: -155.932003 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -580.086152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677326 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.001 local terms energy: -161.109055 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -566.345994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.699220 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.021 local terms energy: -150.183861 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -564.705544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.705544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.251878 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.247 local terms energy: -142.809388 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -547.456215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.793397 (E_RNA) where: Base-Base interactions energy: -415.611 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.000 local terms energy: -135.739935 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -528.349867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.349867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.263901 (E_RNA) where: Base-Base interactions energy: -398.699 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.075 local terms energy: -130.881743 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -606.399774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.399774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.679247 (E_RNA) where: Base-Base interactions energy: -450.696 where: short stacking energy: -175.406 Base-Backbone interact. energy: -0.001 local terms energy: -155.982500 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -610.601820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.601820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.667334 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.008 local terms energy: -168.725585 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -587.427798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.852490 (E_RNA) where: Base-Base interactions energy: -432.279 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.001 local terms energy: -155.572319 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -601.146257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.146257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248497 (E_RNA) where: Base-Base interactions energy: -441.616 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.041 local terms energy: -159.590886 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -585.007075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.007075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562102 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.047 local terms energy: -148.204834 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -572.435427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.435427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996720 (E_RNA) where: Base-Base interactions energy: -418.778 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.244 local terms energy: -153.974443 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -573.950306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931563 (E_RNA) where: Base-Base interactions energy: -421.431 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.123 local terms energy: -153.377558 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -46.079 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: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -563.390991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.750198 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.002 local terms energy: -145.331163 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.925 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -538.444618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.444618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.798762 (E_RNA) where: Base-Base interactions energy: -402.620 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.158 local terms energy: -136.020970 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -47.154 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: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -553.881919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.881919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.348761 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -150.402 Base-Backbone interact. energy: 1.112 local terms energy: -143.726605 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -604.831137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.090863 (E_RNA) where: Base-Base interactions energy: -447.578 where: short stacking energy: -173.978 Base-Backbone interact. energy: -0.001 local terms energy: -158.120722 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -605.792385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.792385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.021168 (E_RNA) where: Base-Base interactions energy: -441.596 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.002 local terms energy: -164.422906 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -584.614126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.614126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.864389 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.006 local terms energy: -151.385629 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -581.961163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.961163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371910 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.186 local terms energy: -156.645239 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -588.851542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.851542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.227024 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.001 local terms energy: -148.830790 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -573.417315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.417315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.775782 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.001 local terms energy: -153.256601 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -571.065890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.065890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.476143 (E_RNA) where: Base-Base interactions energy: -417.108 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.052 local terms energy: -155.122424 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -555.980330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.980330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.113181 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.575 local terms energy: -145.503303 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -559.098509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.098509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.459912 (E_RNA) where: Base-Base interactions energy: -408.553 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.010 local terms energy: -150.978288 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -555.742082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235967 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.008 local terms energy: -141.847227 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -605.744212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.744212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.795825 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.006 local terms energy: -162.876615 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -601.026304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.026304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.300384 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.214 local terms energy: -162.663035 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.029 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: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -585.610044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.610044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.937232 (E_RNA) where: Base-Base interactions energy: -436.628 where: short stacking energy: -171.117 Base-Backbone interact. energy: -0.413 local terms energy: -148.896306 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -46.742 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -578.842309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.842309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.050772 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.181 local terms energy: -154.891182 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -588.229930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.229930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.379780 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.001 local terms energy: -157.489141 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -572.745663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.745663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.938856 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.003 local terms energy: -142.186546 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -568.155236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.155236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587895 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.122 local terms energy: -142.814202 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.656 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -564.386897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.386897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.594033 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.006 local terms energy: -151.723738 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -545.231556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.231556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.502048 (E_RNA) where: Base-Base interactions energy: -410.289 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.043 local terms energy: -137.521463 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -539.984022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.984022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.292352 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.320 local terms energy: -135.498579 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -609.762181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.762181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.914847 (E_RNA) where: Base-Base interactions energy: -444.107 where: short stacking energy: -172.606 Base-Backbone interact. energy: -0.005 local terms energy: -165.802555 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -602.585477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.585477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.900100 (E_RNA) where: Base-Base interactions energy: -443.639 where: short stacking energy: -172.448 Base-Backbone interact. energy: -0.004 local terms energy: -160.042003 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -586.255603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.255603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627855 (E_RNA) where: Base-Base interactions energy: -438.078 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.006 local terms energy: -149.074082 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -598.917017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.917017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228140 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.001 local terms energy: -163.895974 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -579.736475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.108341 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.007 local terms energy: -153.355444 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -574.194051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.194051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.585979 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.010 local terms energy: -143.623686 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -558.134470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.174700 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.060 local terms energy: -136.718696 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -565.563635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.563635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.923496 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.004 local terms energy: -141.225757 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -558.068070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.068070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.366746 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.092 local terms energy: -146.565201 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -546.348015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.348015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.076511 (E_RNA) where: Base-Base interactions energy: -398.116 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.175 local terms energy: -148.934093 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -608.850458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.850458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.095295 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -170.660 Base-Backbone interact. energy: -0.003 local terms energy: -167.744590 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -603.592189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.592189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.673599 (E_RNA) where: Base-Base interactions energy: -445.937 where: short stacking energy: -173.231 Base-Backbone interact. energy: -0.043 local terms energy: -158.972610 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -599.681100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.889543 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -174.185 Base-Backbone interact. energy: -0.008 local terms energy: -164.464030 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -586.252750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.709652 (E_RNA) where: Base-Base interactions energy: -442.653 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.002 local terms energy: -144.813769 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -583.485268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.485268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615490 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.000 local terms energy: -149.142345 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -576.441506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783536 (E_RNA) where: Base-Base interactions energy: -427.278 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.002 local terms energy: -149.504222 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -566.990451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.990451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097008 (E_RNA) where: Base-Base interactions energy: -418.691 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.012 local terms energy: -148.393651 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -569.761923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.761923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.994776 (E_RNA) where: Base-Base interactions energy: -421.733 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.000 local terms energy: -148.352498 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -548.625218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.625218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.091233 (E_RNA) where: Base-Base interactions energy: -407.859 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.603 local terms energy: -141.629860 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -551.031421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.031421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.225064 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -159.744 Base-Backbone interact. energy: 4.005 local terms energy: -144.919600 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.863 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -609.646012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.646012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.842619 (E_RNA) where: Base-Base interactions energy: -449.742 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.004 local terms energy: -160.096586 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -609.084076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.084076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.241211 (E_RNA) where: Base-Base interactions energy: -444.865 where: short stacking energy: -172.416 Base-Backbone interact. energy: -0.122 local terms energy: -164.506007 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -590.873699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.873699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.031080 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.526 local terms energy: -151.122112 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -578.704042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999566 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.001 local terms energy: -157.124616 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -578.351909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.351909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.453517 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.290 local terms energy: -150.479212 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -578.055299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.480313 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.001 local terms energy: -152.849156 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -565.868298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.010138 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.291 local terms energy: -147.507507 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -557.666092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.666092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.192153 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.007 local terms energy: -148.438470 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -546.087902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.087902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.539531 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.002 local terms energy: -133.989063 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -531.680910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.680910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429300 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.080 local terms energy: -134.338889 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -614.982687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.982687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.321510 (E_RNA) where: Base-Base interactions energy: -444.698 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.001 local terms energy: -171.512819 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -605.351343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.351343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.610707 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.046 local terms energy: -169.953461 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -582.456559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.859532 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.042 local terms energy: -148.116312 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -590.191014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596638 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.001 local terms energy: -156.875461 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -583.665159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.092869 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.000 local terms energy: -161.666865 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -582.250442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.250442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.593968 (E_RNA) where: Base-Base interactions energy: -428.122 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.001 local terms energy: -155.415220 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -565.674033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.674033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.898488 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -162.070 Base-Backbone interact. energy: 0.128 local terms energy: -153.832510 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -553.229024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.229024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.593771 (E_RNA) where: Base-Base interactions energy: -408.082 where: short stacking energy: -151.454 Base-Backbone interact. energy: 0.251 local terms energy: -145.943879 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -545.415975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.415975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.001691 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.504 local terms energy: -129.274956 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -522.268975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.268975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.879062 (E_RNA) where: Base-Base interactions energy: -379.876 where: short stacking energy: -140.991 Base-Backbone interact. energy: 0.032 local terms energy: -146.252711 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -614.789919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.789919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.053525 (E_RNA) where: Base-Base interactions energy: -449.120 where: short stacking energy: -176.577 Base-Backbone interact. energy: -0.003 local terms energy: -166.249646 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -601.309099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.309099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.480481 (E_RNA) where: Base-Base interactions energy: -441.579 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.001 local terms energy: -159.900647 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -594.408723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.408723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.616710 (E_RNA) where: Base-Base interactions energy: -442.592 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.002 local terms energy: -153.844082 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -586.897186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.897186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115862 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.004 local terms energy: -152.905147 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -591.078376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.078376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184189 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.011 local terms energy: -152.163550 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -578.323377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.687633 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.004 local terms energy: -152.499120 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -570.184725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.184725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852029 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.239 local terms energy: -151.424879 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -571.734496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.734496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.920844 (E_RNA) where: Base-Base interactions energy: -424.193 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.001 local terms energy: -147.726810 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -552.797021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.797021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.664605 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.122 local terms energy: -148.720892 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -538.699762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.699762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.411279 (E_RNA) where: Base-Base interactions energy: -395.655 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.002 local terms energy: -144.300641 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -608.155496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.155496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459560 (E_RNA) where: Base-Base interactions energy: -446.099 where: short stacking energy: -177.079 Base-Backbone interact. energy: -0.001 local terms energy: -162.359598 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -601.773429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.773429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.053074 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.002 local terms energy: -165.286727 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.949 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -597.617325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.617325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.225018 (E_RNA) where: Base-Base interactions energy: -442.837 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.491 local terms energy: -157.723619 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -586.132903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.132903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.647341 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.051 local terms energy: -155.296354 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -50.091 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -582.878846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204211 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.124 local terms energy: -148.801149 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -51.792 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: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -584.294490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.922054 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.003 local terms energy: -159.782421 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -570.631272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921288 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.005 local terms energy: -149.338573 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -548.686920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.686920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.194197 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.002 local terms energy: -131.784108 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -551.130465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.130465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950079 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.001 local terms energy: -144.015456 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -534.672389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.672389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.148283 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.612 local terms energy: -116.952413 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -606.845136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.845136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521762 (E_RNA) where: Base-Base interactions energy: -443.781 where: short stacking energy: -175.576 Base-Backbone interact. energy: -0.001 local terms energy: -163.739697 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.260 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: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -601.777950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.250183 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.285 local terms energy: -162.105824 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -48.852 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -594.759758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.759758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.799925 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.004 local terms energy: -156.441317 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -579.287601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.287601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865967 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.123 local terms energy: -158.952269 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -571.973392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108273 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.001 local terms energy: -151.622785 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -580.155615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.420526 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.001 local terms energy: -154.421356 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -575.249652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.427580 (E_RNA) where: Base-Base interactions energy: -429.312 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.004 local terms energy: -146.111261 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -555.622995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.622995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806226 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.587 local terms energy: -142.134800 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -541.555126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.555126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.413398 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.174 local terms energy: -141.112002 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -551.438995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.438995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.618913 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.290 local terms energy: -137.886107 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -614.180099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.180099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.415539 (E_RNA) where: Base-Base interactions energy: -454.664 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.001 local terms energy: -159.750897 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -604.795507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.795507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.149302 (E_RNA) where: Base-Base interactions energy: -449.540 where: short stacking energy: -177.583 Base-Backbone interact. energy: -0.004 local terms energy: -155.605260 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -47.826 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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -602.191351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.495147 (E_RNA) where: Base-Base interactions energy: -435.938 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.002 local terms energy: -166.555440 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -583.144518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.599943 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.001 local terms energy: -150.623615 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -47.327 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: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -585.529946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.529946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041268 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.002 local terms energy: -162.355865 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -49.987 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: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -572.206962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.499362 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.043 local terms energy: -147.457334 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -580.958088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.958088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.160902 (E_RNA) where: Base-Base interactions energy: -434.532 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.280 local terms energy: -146.455718 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -565.787276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.787276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815370 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.001 local terms energy: -135.859246 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -540.556919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.556919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.328204 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.485 local terms energy: -134.640799 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -47.445 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: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -540.277495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.277495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.070515 (E_RNA) where: Base-Base interactions energy: -411.919 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.044 local terms energy: -130.600028 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -611.513562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.513562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.726615 (E_RNA) where: Base-Base interactions energy: -446.247 where: short stacking energy: -175.283 Base-Backbone interact. energy: -0.001 local terms energy: -165.842353 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -604.386854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.386854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825142 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.004 local terms energy: -164.455465 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -597.667063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.667063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.836705 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.004 local terms energy: -154.907466 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -584.912853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.912853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.142563 (E_RNA) where: Base-Base interactions energy: -441.244 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.239 local terms energy: -143.737870 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -592.089733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.089733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.214887 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.001 local terms energy: -162.869450 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -584.511034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.511034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.117798 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.415 local terms energy: -166.965259 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -573.346719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630100 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.003 local terms energy: -144.241097 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -565.890856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337125 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.001 local terms energy: -148.809057 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -533.486415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.486415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.938552 (E_RNA) where: Base-Base interactions energy: -399.005 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.001 local terms energy: -134.932115 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -535.334259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.239393 (E_RNA) where: Base-Base interactions energy: -402.308 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.003 local terms energy: -134.256225 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -614.631906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.631906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.822055 (E_RNA) where: Base-Base interactions energy: -446.689 where: short stacking energy: -175.522 Base-Backbone interact. energy: -0.355 local terms energy: -167.777728 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -604.746032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.922594 (E_RNA) where: Base-Base interactions energy: -446.608 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.126 local terms energy: -158.477603 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -592.209842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.209842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.381896 (E_RNA) where: Base-Base interactions energy: -437.448 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.290 local terms energy: -154.643889 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -581.442158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.442158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.618389 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.001 local terms energy: -151.118494 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -590.204271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548475 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.126 local terms energy: -160.201460 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -575.318107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.318107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.403636 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.001 local terms energy: -149.983468 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -566.613839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.613839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.016241 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.002 local terms energy: -146.613549 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -564.552661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422842 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.004 local terms energy: -149.416950 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -49.020 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: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -555.199958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.199958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.222883 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.628 local terms energy: -140.354313 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -550.989710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.989710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.031416 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.042 local terms energy: -139.735776 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -49.469 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -612.412394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.412394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.667544 (E_RNA) where: Base-Base interactions energy: -448.357 where: short stacking energy: -174.122 Base-Backbone interact. energy: -0.000 local terms energy: -164.310399 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -606.246350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.246350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.291095 (E_RNA) where: Base-Base interactions energy: -442.748 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.002 local terms energy: -163.540682 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -590.618135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.618135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.041471 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.000 local terms energy: -159.713387 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.523 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: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -587.620426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.905533 (E_RNA) where: Base-Base interactions energy: -426.465 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.125 local terms energy: -161.315530 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -571.088698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.088698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.430727 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.002 local terms energy: -136.301836 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -570.208944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.208944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.500949 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.123 local terms energy: -148.001667 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -575.600273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.600273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.130495 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.248 local terms energy: -149.299219 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -559.468276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.727017 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -156.567 Base-Backbone interact. energy: 1.541 local terms energy: -140.500460 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -556.102118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.102118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.812409 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.123 local terms energy: -147.474422 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -48.675 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: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -539.208659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.208659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.269049 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -153.347 Base-Backbone interact. energy: -0.004 local terms energy: -141.185018 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -610.817212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.817212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.936319 (E_RNA) where: Base-Base interactions energy: -443.698 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.294 local terms energy: -166.944480 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -604.423094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.423094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.707499 (E_RNA) where: Base-Base interactions energy: -435.081 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.291 local terms energy: -169.334645 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.879 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: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -604.873519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.873519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.140722 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.001 local terms energy: -167.016767 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.830 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -585.364537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.364537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602032 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.127 local terms energy: -157.515098 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -578.459535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.459535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695251 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.047 local terms energy: -146.107981 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -566.201517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.201517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.639980 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.046 local terms energy: -142.146919 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -565.125605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.125605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612497 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.041 local terms energy: -139.797831 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -558.323262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.323262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.930608 (E_RNA) where: Base-Base interactions energy: -407.451 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.042 local terms energy: -151.444750 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -552.800619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.097338 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.636 local terms energy: -137.574696 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -551.302078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.302078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565332 (E_RNA) where: Base-Base interactions energy: -409.153 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.122 local terms energy: -143.974676 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -607.504406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.504406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.622237 (E_RNA) where: Base-Base interactions energy: -443.690 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.000 local terms energy: -163.932524 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -603.797901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.797901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.006212 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.003 local terms energy: -164.971583 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.076 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: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -602.863758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.863758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.021674 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.000 local terms energy: -165.456991 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.883 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -593.850733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.850733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131555 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.057 local terms energy: -163.513158 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -586.104195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.104195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.490648 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.003 local terms energy: -150.447926 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -571.344076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.344076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.773556 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.141 local terms energy: -145.696649 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -552.061091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.061091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.714801 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.160 local terms energy: -137.823058 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -561.679241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.679241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.195123 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -160.814 Base-Backbone interact. energy: 0.306 local terms energy: -141.946133 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -555.808453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.507482 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.001 local terms energy: -146.635141 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -539.167197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.167197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556922 (E_RNA) where: Base-Base interactions energy: -391.085 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.000 local terms energy: -149.471518 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -44.845 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -612.753201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.753201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.037275 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -172.929 Base-Backbone interact. energy: -0.007 local terms energy: -171.246994 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -599.683022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.683022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.343057 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.001 local terms energy: -155.522983 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -596.203259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.203259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.458969 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.001 local terms energy: -163.941981 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -590.693237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.693237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.898415 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -165.142 Base-Backbone interact. energy: 0.039 local terms energy: -165.273235 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -49.863 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: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -577.380304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.380304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.851612 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -174.745 Base-Backbone interact. energy: -0.013 local terms energy: -144.441109 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -565.067123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.519116 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.158 local terms energy: -143.741587 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -49.722 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: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -578.302072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.302072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.424509 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.222 local terms energy: -158.774553 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -550.167476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.352671 (E_RNA) where: Base-Base interactions energy: -416.651 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.240 local terms energy: -133.461541 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -543.955273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.955273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.345385 (E_RNA) where: Base-Base interactions energy: -402.140 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.141 local terms energy: -142.064112 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -545.039131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.039131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.165486 (E_RNA) where: Base-Base interactions energy: -413.894 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.309 local terms energy: -135.904108 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.733311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.733311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.266316 (E_RNA) where: Base-Base interactions energy: -443.856 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.004 local terms energy: -168.406486 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -52.566 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -600.569569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.569569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.656946 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.041 local terms energy: -160.494890 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -600.896617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.896617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.155309 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.211 local terms energy: -161.120265 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -587.097771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445775 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.003 local terms energy: -160.675297 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -46.917 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: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -589.165213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372404 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.007 local terms energy: -155.472071 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -575.183780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.183780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.580059 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.043 local terms energy: -148.742190 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -557.309307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.309307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428940 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.336 local terms energy: -149.951824 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -556.165231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.165231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.575024 (E_RNA) where: Base-Base interactions energy: -424.584 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.002 local terms energy: -131.988608 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -45.871 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -551.800470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.800470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.082051 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.044 local terms energy: -134.927175 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -47.776 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: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -568.756549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.756549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.081430 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.582 local terms energy: -144.989657 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -49.971 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -611.263860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.263860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.868041 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.001 local terms energy: -167.071293 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -50.121 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -594.686198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.686198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275383 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.575 local terms energy: -163.491739 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.659 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -612.565341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.565341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.662353 (E_RNA) where: Base-Base interactions energy: -450.210 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.001 local terms energy: -163.002130 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -581.001427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.001427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.221133 (E_RNA) where: Base-Base interactions energy: -434.672 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.001 local terms energy: -146.548143 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -596.712364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.712364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.134684 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.000 local terms energy: -166.249230 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -577.877815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117544 (E_RNA) where: Base-Base interactions energy: -427.713 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.003 local terms energy: -150.401517 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -560.580234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.580234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049609 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.160 local terms energy: -145.754172 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -553.187607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.187607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.591302 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.002 local terms energy: -137.300960 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -547.615801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.615801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.767441 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.126 local terms energy: -122.605967 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -558.153712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.153712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.486655 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.010 local terms energy: -144.298283 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -46.350 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -609.945702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.945702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.026604 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -175.371 Base-Backbone interact. energy: 2.380 local terms energy: -167.211529 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -595.870431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.870431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.046870 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.001 local terms energy: -157.912728 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -590.451567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.451567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312545 (E_RNA) where: Base-Base interactions energy: -430.033 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.002 local terms energy: -161.277441 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.361 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -592.361918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396388 (E_RNA) where: Base-Base interactions energy: -440.960 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.001 local terms energy: -151.436175 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -567.372812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.372812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.765689 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.002 local terms energy: -142.211149 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -569.548852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014598 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.292 local terms energy: -143.675799 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -47.772 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: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -564.545729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.545729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.807774 (E_RNA) where: Base-Base interactions energy: -426.104 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.044 local terms energy: -138.660242 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -568.793151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.793151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.175497 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.284 local terms energy: -145.792328 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -548.947644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.947644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.969366 (E_RNA) where: Base-Base interactions energy: -404.162 where: short stacking energy: -151.402 Base-Backbone interact. energy: -0.001 local terms energy: -146.119616 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -553.520202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.520202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.221349 (E_RNA) where: Base-Base interactions energy: -413.607 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.001 local terms energy: -141.599921 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -610.549556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.549556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.746501 (E_RNA) where: Base-Base interactions energy: -442.846 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.000 local terms energy: -167.900419 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -52.257 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -603.876861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.876861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.073861 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.002 local terms energy: -162.044222 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -596.530343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.530343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.931052 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.006 local terms energy: -155.091866 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -599.226518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.312310 (E_RNA) where: Base-Base interactions energy: -446.375 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.002 local terms energy: -152.935044 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -578.655184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.655184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.762064 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.595 local terms energy: -152.064810 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -556.484850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.484850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.741355 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -161.420 Base-Backbone interact. energy: 1.818 local terms energy: -135.223085 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -571.754181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.754181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.232874 (E_RNA) where: Base-Base interactions energy: -411.145 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.002 local terms energy: -161.086016 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -48.580 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -570.554171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.554171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915671 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.158 local terms energy: -152.811379 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -540.364383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.364383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143796 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -161.260 Base-Backbone interact. energy: 0.225 local terms energy: -130.929995 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -551.903348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.903348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.345490 (E_RNA) where: Base-Base interactions energy: -424.440 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.005 local terms energy: -130.275783 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -610.768921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.768921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.965669 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.000 local terms energy: -167.129886 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -600.028749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.204349 (E_RNA) where: Base-Base interactions energy: -447.458 where: short stacking energy: -175.472 Base-Backbone interact. energy: -0.631 local terms energy: -153.330828 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -605.756215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.756215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.022906 (E_RNA) where: Base-Base interactions energy: -442.954 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.002 local terms energy: -163.067045 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -51.707 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -585.732175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.732175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.181195 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.006 local terms energy: -163.826566 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -597.218428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.218428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.448043 (E_RNA) where: Base-Base interactions energy: -440.933 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.003 local terms energy: -156.512072 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -569.634875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.634875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.460145 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.001 local terms energy: -136.698519 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -48.376 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: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -578.295134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.295134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.579732 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.001 local terms energy: -154.943841 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -47.305 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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -559.683219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.683219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961625 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.072 local terms energy: -136.822093 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -550.111836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.111836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.409796 (E_RNA) where: Base-Base interactions energy: -416.052 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.339 local terms energy: -134.019140 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -48.940 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: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -550.532300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.532300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.371068 (E_RNA) where: Base-Base interactions energy: -410.927 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.002 local terms energy: -140.441992 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -48.475 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: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -610.226629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.226629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.315863 (E_RNA) where: Base-Base interactions energy: -453.601 where: short stacking energy: -177.402 Base-Backbone interact. energy: -0.001 local terms energy: -156.714046 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -609.768662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.768662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.303581 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.000 local terms energy: -166.882744 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.261 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -594.668725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008667 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.157 local terms energy: -154.947905 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.340 (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: 308 Temperature: 1.050000 Total energy: -582.971405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.971405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.235986 (E_RNA) where: Base-Base interactions energy: -432.123 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.052 local terms energy: -151.072603 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -584.231344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.231344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.490464 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.001 local terms energy: -153.796993 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -578.440595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692687 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.279 local terms energy: -155.768364 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -574.557827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.557827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.902380 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.279 local terms energy: -153.123790 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -551.697676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.697676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819246 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.005 local terms energy: -144.561861 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -554.245365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.245365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.749213 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.158 local terms energy: -139.377205 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -535.410089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.410089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.021322 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -152.983 Base-Backbone interact. energy: 0.599 local terms energy: -141.686233 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -610.977333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.977333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.248946 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.008 local terms energy: -168.052515 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -601.945442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.945442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.082767 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.445 local terms energy: -157.372235 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -599.327036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.327036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.524047 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.002 local terms energy: -159.247723 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.384 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -585.018542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.018542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.185958 (E_RNA) where: Base-Base interactions energy: -440.348 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.052 local terms energy: -144.785366 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -52.246 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: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -582.699034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.895051 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.164 local terms energy: -146.161339 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -575.515655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.515655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861320 (E_RNA) where: Base-Base interactions energy: -429.033 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.002 local terms energy: -147.362333 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -561.355907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.804783 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.014 local terms energy: -142.281332 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -50.043 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: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -570.194806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.194806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.685052 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.043 local terms energy: -144.511776 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -547.115891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.115891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040238 (E_RNA) where: Base-Base interactions energy: -404.364 where: short stacking energy: -153.040 Base-Backbone interact. energy: -0.003 local terms energy: -147.004882 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -544.663749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.663749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917893 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.126 local terms energy: -140.752283 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -604.490390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.490390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.011622 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -176.397 Base-Backbone interact. energy: -0.041 local terms energy: -165.604806 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -603.017995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.017995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.204731 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.013 local terms energy: -169.576413 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -599.311972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.311972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.562568 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.000 local terms energy: -157.874549 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -601.582185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.582185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.628022 (E_RNA) where: Base-Base interactions energy: -445.055 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.000 local terms energy: -157.508897 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -587.557378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.557378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.753606 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.005 local terms energy: -158.964667 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -571.790621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.790621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.049863 (E_RNA) where: Base-Base interactions energy: -421.098 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.002 local terms energy: -150.950344 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -569.671723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.913224 (E_RNA) where: Base-Base interactions energy: -409.841 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.581 local terms energy: -159.491411 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -579.249080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.249080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.625359 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.591 local terms energy: -155.572114 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -50.502 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: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -542.397641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.974720 (E_RNA) where: Base-Base interactions energy: -411.567 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.248 local terms energy: -131.160076 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -47.103 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: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -541.097542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.097542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.327872 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.036 local terms energy: -127.388463 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -606.440235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.747350 (E_RNA) where: Base-Base interactions energy: -446.617 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.000 local terms energy: -161.026872 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -609.451855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.451855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.956015 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.000 local terms energy: -173.810712 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.935 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: 311 Temperature: 1.000000 Total energy: -590.869470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.869470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.953851 (E_RNA) where: Base-Base interactions energy: -443.959 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.001 local terms energy: -146.993304 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -592.328280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.526159 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.000 local terms energy: -160.689050 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -584.546018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.546018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.191752 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.002 local terms energy: -159.592200 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.537 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -581.524961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.524961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156927 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -173.859 Base-Backbone interact. energy: -0.002 local terms energy: -147.037591 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -567.041941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.041941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.463329 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.002 local terms energy: -153.133959 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -566.126051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.126051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.467425 (E_RNA) where: Base-Base interactions energy: -420.219 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.006 local terms energy: -146.242530 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -49.448 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: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -555.519954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.519954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030367 (E_RNA) where: Base-Base interactions energy: -409.871 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.594 local terms energy: -146.941213 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -540.803052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.803052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.060311 (E_RNA) where: Base-Base interactions energy: -405.425 where: short stacking energy: -157.380 Base-Backbone interact. energy: 1.224 local terms energy: -136.891339 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -601.116010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.328712 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.123 local terms energy: -163.152272 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -596.297787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.598513 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.001 local terms energy: -166.102447 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.168 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -597.005747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382402 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.012 local terms energy: -161.027477 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.396 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: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -582.919890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.919890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.375379 (E_RNA) where: Base-Base interactions energy: -433.872 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.003 local terms energy: -149.500621 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -51.371 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: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -593.133459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.133459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.564550 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.621 local terms energy: -157.825899 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.264 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: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -583.777962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.777962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.937831 (E_RNA) where: Base-Base interactions energy: -426.390 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.001 local terms energy: -157.546627 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.183 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: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -572.035452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.655746 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.045 local terms energy: -158.433773 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -566.762621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.762621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.134303 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.001 local terms energy: -145.593744 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -550.909292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.909292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.184979 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.012 local terms energy: -143.943607 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -559.748891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.748891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.247076 (E_RNA) where: Base-Base interactions energy: -417.861 where: short stacking energy: -158.029 Base-Backbone interact. energy: 2.883 local terms energy: -145.831808 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -605.856677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.856677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.951828 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.001 local terms energy: -164.224947 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -609.357019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.058219 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.041 local terms energy: -166.719266 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -588.848821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.848821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.228589 (E_RNA) where: Base-Base interactions energy: -434.306 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.041 local terms energy: -154.881339 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -596.664906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.664906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028121 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.001 local terms energy: -161.339726 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -589.793872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.049705 (E_RNA) where: Base-Base interactions energy: -440.811 where: short stacking energy: -172.343 Base-Backbone interact. energy: -0.501 local terms energy: -148.738219 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -574.414368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.414368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.895843 (E_RNA) where: Base-Base interactions energy: -418.540 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.017 local terms energy: -156.338075 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -574.389552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.734304 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.001 local terms energy: -144.255545 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -567.113775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.683740 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.001 local terms energy: -144.709349 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -49.136 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: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -552.447455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.447455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.017998 (E_RNA) where: Base-Base interactions energy: -413.248 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.039 local terms energy: -141.093356 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -560.020824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.020824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.534716 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.004 local terms energy: -148.552899 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -603.444155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.444155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.711260 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.162 local terms energy: -162.121440 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -609.299102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.299102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.373552 (E_RNA) where: Base-Base interactions energy: -443.134 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.002 local terms energy: -166.238398 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -594.176903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.176903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.487347 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.156 local terms energy: -158.606428 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -591.618141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.618141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844373 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.001 local terms energy: -151.311801 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -591.984313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.126524 (E_RNA) where: Base-Base interactions energy: -433.738 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.005 local terms energy: -158.383705 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -579.940224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.940224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.554504 (E_RNA) where: Base-Base interactions energy: -426.235 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.048 local terms energy: -154.272359 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.217 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: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -577.579787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872347 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.044 local terms energy: -152.480398 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -575.882857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.882857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.839057 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.002 local terms energy: -155.210027 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -552.199365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.199365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.566861 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -159.567 Base-Backbone interact. energy: 2.421 local terms energy: -135.281071 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.367 (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: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -561.977272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.977272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742851 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.001 local terms energy: -134.892227 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -603.815454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936709 (E_RNA) where: Base-Base interactions energy: -443.314 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.001 local terms energy: -161.099448 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -599.844247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.844247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.338188 (E_RNA) where: Base-Base interactions energy: -443.011 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.043 local terms energy: -157.284483 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.839 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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -598.486217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.486217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.037459 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.010 local terms energy: -163.066987 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.895 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: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -594.311436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.311436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.587707 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.000 local terms energy: -152.626212 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -584.826269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.826269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322633 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.212 local terms energy: -155.915760 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -586.745030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.745030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124216 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.239 local terms energy: -160.757705 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -571.576037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.784351 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.157 local terms energy: -147.819804 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -580.720165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.720165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.635280 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.044 local terms energy: -154.748882 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -545.703682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.703682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.297228 (E_RNA) where: Base-Base interactions energy: -415.095 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.132 local terms energy: -133.887166 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -545.472147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.472147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.798505 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.021 local terms energy: -142.634834 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -598.170337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.170337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.584143 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.001 local terms energy: -160.557181 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -594.223591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.223591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.383957 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.001 local terms energy: -164.485106 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -599.446951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.446951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.482207 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.789 local terms energy: -163.598135 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -590.202127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.202127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579181 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.000 local terms energy: -155.926739 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.686 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: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -594.517554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.517554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698860 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.007 local terms energy: -163.102488 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -569.400225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.400225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642186 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.005 local terms energy: -150.817884 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -576.484839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.484839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895530 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.001 local terms energy: -152.718791 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.212 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -571.438002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.438002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571226 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.284 local terms energy: -144.838725 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -556.113819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.113819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.691536 (E_RNA) where: Base-Base interactions energy: -413.121 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.050 local terms energy: -144.317507 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -543.792520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.792520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.167843 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -151.106 Base-Backbone interact. energy: -0.004 local terms energy: -145.886947 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -601.233458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.233458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.480035 (E_RNA) where: Base-Base interactions energy: -444.580 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.125 local terms energy: -160.310336 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -611.088946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.088946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.224324 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.042 local terms energy: -172.721640 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -589.162910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.162910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295470 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.002 local terms energy: -155.198301 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -590.003114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226295 (E_RNA) where: Base-Base interactions energy: -439.592 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.212 local terms energy: -150.421457 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -47.513 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: 317 Temperature: 1.100000 Total energy: -578.947224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533403 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.001 local terms energy: -151.616032 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -50.038 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: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -582.849756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.849756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.153227 (E_RNA) where: Base-Base interactions energy: -436.645 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.005 local terms energy: -146.502535 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -577.218901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.218901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.709658 (E_RNA) where: Base-Base interactions energy: -431.381 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.282 local terms energy: -146.046138 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -570.705320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.705320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.302242 (E_RNA) where: Base-Base interactions energy: -415.549 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.055 local terms energy: -155.697555 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.425 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -560.752165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.752165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.948045 (E_RNA) where: Base-Base interactions energy: -419.091 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.003 local terms energy: -141.854256 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -537.796382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.796382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.166833 (E_RNA) where: Base-Base interactions energy: -402.476 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.012 local terms energy: -137.563277 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -610.364934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.364934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.642767 (E_RNA) where: Base-Base interactions energy: -445.258 where: short stacking energy: -174.418 Base-Backbone interact. energy: -0.003 local terms energy: -165.381795 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -603.160122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.160122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525868 (E_RNA) where: Base-Base interactions energy: -439.708 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.042 local terms energy: -165.395772 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -590.031010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.031010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559306 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.010 local terms energy: -160.395909 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -586.676341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.676341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.854641 (E_RNA) where: Base-Base interactions energy: -428.910 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.002 local terms energy: -157.942839 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -584.828277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.828277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.086395 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.156 local terms energy: -152.851482 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -50.628 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: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -566.942637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.942637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401595 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -158.790 Base-Backbone interact. energy: 3.540 local terms energy: -152.526515 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -566.899801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.828148 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -154.836 Base-Backbone interact. energy: 0.054 local terms energy: -150.108236 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -572.274753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.274753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.562690 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.079 local terms energy: -157.071708 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -556.799940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.962200 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.001 local terms energy: -137.094916 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -547.128040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.128040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.431534 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.003 local terms energy: -142.574977 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -46.301 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -614.108768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.108768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.220421 (E_RNA) where: Base-Base interactions energy: -450.129 where: short stacking energy: -175.606 Base-Backbone interact. energy: -0.001 local terms energy: -164.325537 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -597.350941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.350941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.435888 (E_RNA) where: Base-Base interactions energy: -438.315 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.025 local terms energy: -160.133043 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -604.628346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.628346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.970588 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.043 local terms energy: -166.713971 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -593.141480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.141480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634661 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.002 local terms energy: -164.981560 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -48.145 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: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -583.576075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.576075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653828 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.000 local terms energy: -157.325397 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -574.119310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.119310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.379294 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.003 local terms energy: -153.104806 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -563.733041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.733041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493974 (E_RNA) where: Base-Base interactions energy: -411.892 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.026 local terms energy: -152.575653 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.385 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -567.045280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.045280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.374104 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.042 local terms energy: -139.016884 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -549.814393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.814393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.257009 (E_RNA) where: Base-Base interactions energy: -411.067 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.047 local terms energy: -139.143278 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -520.708417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.708417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.803981 (E_RNA) where: Base-Base interactions energy: -397.146 where: short stacking energy: -150.301 Base-Backbone interact. energy: -0.023 local terms energy: -124.634806 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -46.690 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -611.284685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.284685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.353799 (E_RNA) where: Base-Base interactions energy: -448.093 where: short stacking energy: -171.123 Base-Backbone interact. energy: 1.510 local terms energy: -164.770664 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -611.855931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.855931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.980468 (E_RNA) where: Base-Base interactions energy: -441.271 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.000 local terms energy: -170.709508 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -597.527975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.527975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.723865 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.001 local terms energy: -160.042629 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -590.080735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.080735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.308462 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.005 local terms energy: -157.390439 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -583.839003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.118347 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -161.936 Base-Backbone interact. energy: 2.926 local terms energy: -154.358970 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -581.712025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.712025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.033830 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.003 local terms energy: -154.260890 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -573.730820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.730820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141647 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.001 local terms energy: -141.904249 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.417 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -558.078977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.078977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.897145 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.488 local terms energy: -140.055298 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -549.699025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.699025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.370211 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -150.500 Base-Backbone interact. energy: 3.851 local terms energy: -150.304567 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -524.685769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.685769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.015797 (E_RNA) where: Base-Base interactions energy: -387.916 where: short stacking energy: -146.838 Base-Backbone interact. energy: 1.023 local terms energy: -138.121830 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -45.025 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: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -611.878785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.878785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.016212 (E_RNA) where: Base-Base interactions energy: -451.265 where: short stacking energy: -175.190 Base-Backbone interact. energy: -0.156 local terms energy: -161.569904 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -603.798329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.798329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.012297 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.004 local terms energy: -163.007082 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -593.121484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.121484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.400423 (E_RNA) where: Base-Base interactions energy: -431.890 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.123 local terms energy: -161.387393 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -589.805462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.805462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.139377 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.575 local terms energy: -155.498027 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -591.978016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.978016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527205 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.002 local terms energy: -162.869617 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -579.489512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.489512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.795534 (E_RNA) where: Base-Base interactions energy: -428.593 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.001 local terms energy: -151.200622 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.212 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: 321 Temperature: 1.200000 Total energy: -571.224082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.224082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.593689 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.003 local terms energy: -146.119850 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -560.100192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.100192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.263600 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.001 local terms energy: -134.720307 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -556.716775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.716775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.345727 (E_RNA) where: Base-Base interactions energy: -413.966 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.002 local terms energy: -143.377788 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -519.803390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.803390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.750682 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.005 local terms energy: -130.502049 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -47.994 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -603.698214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.698214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918047 (E_RNA) where: Base-Base interactions energy: -450.514 where: short stacking energy: -176.837 Base-Backbone interact. energy: -0.001 local terms energy: -157.221099 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -602.620383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.620383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648544 (E_RNA) where: Base-Base interactions energy: -450.557 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.169 local terms energy: -151.922712 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -592.271871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.271871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.490390 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.004 local terms energy: -154.412420 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -602.612048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890820 (E_RNA) where: Base-Base interactions energy: -449.945 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.075 local terms energy: -152.871213 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -574.778877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035276 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -166.401 Base-Backbone interact. energy: 0.755 local terms energy: -148.992912 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.256 (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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -582.086286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.086286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.179339 (E_RNA) where: Base-Base interactions energy: -422.915 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.213 local terms energy: -159.433428 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -571.443698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.443698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.898835 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.139 local terms energy: -144.205940 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -552.893893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.893893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.574599 (E_RNA) where: Base-Base interactions energy: -415.287 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.411 local terms energy: -137.875807 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -524.863103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.863103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.624109 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.059 local terms energy: -127.635130 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -542.340451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.340451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.455532 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.033 local terms energy: -132.567944 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -601.455536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.575314 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.013 local terms energy: -161.277451 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -599.482383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.482383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914719 (E_RNA) where: Base-Base interactions energy: -441.256 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.004 local terms energy: -158.655429 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -608.244595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.244595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.422354 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -175.704 Base-Backbone interact. energy: -0.000 local terms energy: -165.378391 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -588.197920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.197920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448695 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.200 local terms energy: -150.259434 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -579.356077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.356077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.718789 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.001 local terms energy: -143.020837 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -594.401178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.401178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727179 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.001 local terms energy: -158.225974 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.326 (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: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -573.259624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.259624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.491861 (E_RNA) where: Base-Base interactions energy: -428.848 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.172 local terms energy: -144.472046 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -550.486143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.486143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817019 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.044 local terms energy: -137.125363 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -531.658541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.658541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.259151 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.218 local terms energy: -136.051068 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -539.902829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.902829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.234502 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.252 local terms energy: -131.078023 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -10.693 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -610.658949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.658949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.946876 (E_RNA) where: Base-Base interactions energy: -443.454 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.003 local terms energy: -167.489308 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -604.411999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.411999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.612595 (E_RNA) where: Base-Base interactions energy: -451.264 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.001 local terms energy: -153.662425 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -603.540416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.540416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.791121 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.043 local terms energy: -160.240834 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -589.945112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.945112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546133 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -173.517 Base-Backbone interact. energy: -0.001 local terms energy: -151.062798 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -46.190 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: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -585.268059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.268059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.579347 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.240 local terms energy: -147.558216 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -570.683666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.683666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.691186 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.126 local terms energy: -155.386125 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -565.497532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.913776 (E_RNA) where: Base-Base interactions energy: -426.466 where: short stacking energy: -167.874 Base-Backbone interact. energy: -0.003 local terms energy: -139.444466 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -554.471189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.471189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.852827 (E_RNA) where: Base-Base interactions energy: -414.544 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.031 local terms energy: -140.277388 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -544.127076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.127076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.586384 (E_RNA) where: Base-Base interactions energy: -406.362 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.002 local terms energy: -138.221890 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -557.156897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.156897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.795492 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.080 local terms energy: -146.312595 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -44.443 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: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -612.809958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.809958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.141620 (E_RNA) where: Base-Base interactions energy: -450.721 where: short stacking energy: -176.778 Base-Backbone interact. energy: -0.001 local terms energy: -162.420110 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -598.671063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.671063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.983196 (E_RNA) where: Base-Base interactions energy: -444.009 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.000 local terms energy: -154.973803 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -589.598406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100103 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.005 local terms energy: -158.021456 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -592.727394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.814766 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.000 local terms energy: -153.153655 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -589.378234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.378234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.459002 (E_RNA) where: Base-Base interactions energy: -441.521 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.002 local terms energy: -147.936121 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -585.053033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.365029 (E_RNA) where: Base-Base interactions energy: -434.137 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.006 local terms energy: -151.222446 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -575.120240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.120240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.201156 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.000 local terms energy: -152.143443 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -555.302543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.302543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.686650 (E_RNA) where: Base-Base interactions energy: -408.720 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.043 local terms energy: -146.982035 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -537.068643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.068643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.791017 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.047 local terms energy: -135.885080 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -550.170589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.170589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.619173 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.002 local terms energy: -146.302426 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -50.058 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: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -621.735567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.735567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.882398 (E_RNA) where: Base-Base interactions energy: -452.166 where: short stacking energy: -178.913 Base-Backbone interact. energy: -0.280 local terms energy: -170.627281 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -603.538682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.538682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.818701 (E_RNA) where: Base-Base interactions energy: -447.278 where: short stacking energy: -175.914 Base-Backbone interact. energy: -0.001 local terms energy: -156.540150 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -600.122020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356070 (E_RNA) where: Base-Base interactions energy: -444.981 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.011 local terms energy: -155.363423 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -587.021751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.021751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.390387 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.018 local terms energy: -164.362492 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -578.543553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.543553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.735798 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.588 local terms energy: -150.903134 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -574.758010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.758010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.029460 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.358 local terms energy: -139.209857 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -556.856564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.856564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.750912 (E_RNA) where: Base-Base interactions energy: -407.670 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.239 local terms energy: -149.841490 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.365 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: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -559.643338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.643338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.951935 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.003 local terms energy: -131.576301 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -555.645429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.645429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.160385 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.003 local terms energy: -138.597661 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -527.268683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.268683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.554477 (E_RNA) where: Base-Base interactions energy: -398.247 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.214 local terms energy: -129.093487 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -46.322 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: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -613.945355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.945355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.060739 (E_RNA) where: Base-Base interactions energy: -448.993 where: short stacking energy: -174.213 Base-Backbone interact. energy: -0.000 local terms energy: -165.067268 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -611.811797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.811797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.336098 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -175.301 Base-Backbone interact. energy: -0.239 local terms energy: -167.690260 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -607.357458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.357458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.611856 (E_RNA) where: Base-Base interactions energy: -447.177 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.629 local terms energy: -159.806107 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.285 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -588.831943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.831943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076446 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.139 local terms energy: -153.722234 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -580.683345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.683345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.246547 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.163 local terms energy: -146.937905 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -574.977075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.977075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.585101 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.000 local terms energy: -143.173897 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -573.225409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.225409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.415752 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.123 local terms energy: -153.834838 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -569.276640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470775 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.002 local terms energy: -142.823994 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -557.725429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.725429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.936448 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.166 local terms energy: -135.848530 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -541.143499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.143499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391561 (E_RNA) where: Base-Base interactions energy: -411.201 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.011 local terms energy: -130.180191 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -46.925 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: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -606.353636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.456764 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.003 local terms energy: -164.705887 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -604.047662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.047662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.374403 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.003 local terms energy: -162.824342 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -599.160855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.160855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.448804 (E_RNA) where: Base-Base interactions energy: -443.612 where: short stacking energy: -173.434 Base-Backbone interact. energy: -0.210 local terms energy: -155.626887 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -52.050 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: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -596.102414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374982 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.002 local terms energy: -152.593387 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -596.111651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.111651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.490236 (E_RNA) where: Base-Base interactions energy: -438.333 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.001 local terms energy: -158.156049 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -585.921968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.921968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.493690 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.010 local terms energy: -160.204316 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.711 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -578.217145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.217145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.501394 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.042 local terms energy: -145.051648 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -562.252145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.252145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436514 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.000 local terms energy: -150.608198 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -547.767414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.767414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.214638 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -154.418 Base-Backbone interact. energy: 0.210 local terms energy: -139.195160 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -533.836788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.836788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.291383 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.403 local terms energy: -128.054453 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -617.707270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.707270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.730594 (E_RNA) where: Base-Base interactions energy: -454.577 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.001 local terms energy: -163.151857 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -601.928034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.928034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260998 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.486 local terms energy: -169.896364 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -587.474220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.474220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.840631 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.014 local terms energy: -156.133598 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -598.019615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.019615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.276663 (E_RNA) where: Base-Base interactions energy: -438.462 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.122 local terms energy: -159.692100 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -586.837861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.837861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.914260 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.041 local terms energy: -155.030371 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -593.028467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.028467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614580 (E_RNA) where: Base-Base interactions energy: -429.979 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.252 local terms energy: -163.384411 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -558.733263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984424 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -166.601 Base-Backbone interact. energy: 0.985 local terms energy: -135.699613 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -45.657 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: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -563.061874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.563693 (E_RNA) where: Base-Base interactions energy: -417.275 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.289 local terms energy: -145.999351 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -559.682496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.682496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166490 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.006 local terms energy: -146.702616 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -544.037780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.037780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.191506 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.011 local terms energy: -131.823184 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -622.002080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.002080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.299102 (E_RNA) where: Base-Base interactions energy: -453.975 where: short stacking energy: -176.772 Base-Backbone interact. energy: -0.005 local terms energy: -168.319093 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -51.311 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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -605.072965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.072965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.368591 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.165 local terms energy: -161.926096 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.296 (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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -608.663596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.005626 (E_RNA) where: Base-Base interactions energy: -451.696 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.001 local terms energy: -157.309300 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -584.018135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.018135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358881 (E_RNA) where: Base-Base interactions energy: -435.298 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.025 local terms energy: -149.035762 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -582.043067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.536437 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.243 local terms energy: -155.022273 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -592.060413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.277038 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.001 local terms energy: -155.581069 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -566.868021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.868021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989144 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.019 local terms energy: -153.629003 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -573.026108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.464184 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.000 local terms energy: -155.082805 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -545.178052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.178052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.595804 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.002 local terms energy: -134.698669 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -525.352851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.352851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.133817 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -144.400 Base-Backbone interact. energy: -0.008 local terms energy: -128.267505 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -612.556537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.556537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.675072 (E_RNA) where: Base-Base interactions energy: -448.074 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.041 local terms energy: -164.559852 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -611.634542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.634542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.651692 (E_RNA) where: Base-Base interactions energy: -443.809 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.001 local terms energy: -167.841397 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -590.617263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.617263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167097 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.004 local terms energy: -159.346110 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -593.077428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.339483 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.000 local terms energy: -160.517811 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -582.262969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.799866 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.002 local terms energy: -160.589841 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -569.130606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825858 (E_RNA) where: Base-Base interactions energy: -415.243 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.004 local terms energy: -155.571827 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -564.933555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.933555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.061392 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.578 local terms energy: -150.348587 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -546.295865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.295865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.519295 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.173 local terms energy: -130.306321 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -550.917850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.917850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.671569 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.575 local terms energy: -143.216741 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -48.324 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: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -539.441726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.441726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.266749 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -153.491 Base-Backbone interact. energy: -0.002 local terms energy: -137.993645 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -45.983 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -612.083531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.083531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.240742 (E_RNA) where: Base-Base interactions energy: -451.838 where: short stacking energy: -179.692 Base-Backbone interact. energy: -0.239 local terms energy: -160.643079 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -603.669042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319656 (E_RNA) where: Base-Base interactions energy: -437.935 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.008 local terms energy: -166.376683 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -52.194 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: 332 Temperature: 1.000000 Total energy: -597.064516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.064516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.284575 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.000 local terms energy: -160.111144 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -574.386019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.386019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588823 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.244 local terms energy: -143.209856 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -48.905 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -572.959359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.959359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.601124 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -169.667 Base-Backbone interact. energy: 0.064 local terms energy: -147.450470 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -585.537111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803802 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.002 local terms energy: -161.030056 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -574.533201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.533201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.751866 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.001 local terms energy: -148.863430 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -557.307248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.307248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630578 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.006 local terms energy: -133.417647 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -567.817603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.817603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.945688 (E_RNA) where: Base-Base interactions energy: -422.115 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.413 local terms energy: -145.784059 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -537.569509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.569509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.391840 (E_RNA) where: Base-Base interactions energy: -407.479 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.140 local terms energy: -130.773150 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.998 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -606.019822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.019822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.276133 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -173.267 Base-Backbone interact. energy: -0.000 local terms energy: -165.994683 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -606.546496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.546496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.563919 (E_RNA) where: Base-Base interactions energy: -443.359 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.296 local terms energy: -162.909051 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -607.714098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.714098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.036606 (E_RNA) where: Base-Base interactions energy: -439.747 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.000 local terms energy: -168.289062 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -51.631 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -584.506573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.506573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.688058 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.007 local terms energy: -161.785770 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -588.141363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.494695 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.284 local terms energy: -159.489196 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -564.667759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.667759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.650108 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.018 local terms energy: -146.392083 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -46.043 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: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -575.576271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.927798 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.000 local terms energy: -145.603389 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -580.338496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.338496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858477 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.002 local terms energy: -142.408694 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -47.642 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: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -548.123298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.123298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802014 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.004 local terms energy: -129.903406 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -46.770 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: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -544.133804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.133804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.720420 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.013 local terms energy: -132.770286 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -47.257 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: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -613.275071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.275071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.406720 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.000 local terms energy: -175.667835 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -598.433061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.751913 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.001 local terms energy: -166.359086 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -605.828131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.828131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211533 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.041 local terms energy: -167.566455 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -588.347866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.347866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.848359 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.002 local terms energy: -161.663809 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -581.388563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.601489 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.042 local terms energy: -150.140854 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -561.419216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.419216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.726184 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.005 local terms energy: -147.336796 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -48.335 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -572.438078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.438078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266161 (E_RNA) where: Base-Base interactions energy: -425.640 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.003 local terms energy: -147.755153 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -569.496941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.496941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.806122 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.042 local terms energy: -150.658334 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -561.397132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.397132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180871 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.002 local terms energy: -140.695979 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -543.864879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.864879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.923215 (E_RNA) where: Base-Base interactions energy: -403.252 where: short stacking energy: -155.530 Base-Backbone interact. energy: -0.002 local terms energy: -142.120032 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -604.784732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.784732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.120016 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.000 local terms energy: -160.328733 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -608.719038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.719038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930651 (E_RNA) where: Base-Base interactions energy: -444.579 where: short stacking energy: -175.865 Base-Backbone interact. energy: -0.001 local terms energy: -164.350661 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.857 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -595.879646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.598563 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.168 local terms energy: -166.791606 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -592.081110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.081110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.147356 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.001 local terms energy: -158.682014 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -592.854760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.854760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.374040 (E_RNA) where: Base-Base interactions energy: -434.164 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -160.152196 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -581.796601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.796601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151100 (E_RNA) where: Base-Base interactions energy: -427.430 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.015 local terms energy: -155.199754 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -569.801512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.801512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.025364 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -144.206780 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -564.080511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.080511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.260689 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.293 local terms energy: -140.881373 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -556.602744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211580 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.006 local terms energy: -144.243492 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -536.335093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.335093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.618953 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.003 local terms energy: -120.533792 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -609.494470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.494470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.976224 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.617 local terms energy: -168.819286 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -50.692 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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -596.134162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.134162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.445550 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.016 local terms energy: -158.318749 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -600.409204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.409204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.594223 (E_RNA) where: Base-Base interactions energy: -439.747 where: short stacking energy: -172.765 Base-Backbone interact. energy: -0.001 local terms energy: -161.490709 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -590.071808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.071808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.816175 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.004 local terms energy: -157.809938 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -584.581456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.581456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.012582 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.003 local terms energy: -161.524162 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.425 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -583.431928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.431928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.855409 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.006 local terms energy: -147.361068 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -567.754278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.182344 (E_RNA) where: Base-Base interactions energy: -408.393 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.007 local terms energy: -159.782232 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -557.608046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.382020 (E_RNA) where: Base-Base interactions energy: -411.935 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.003 local terms energy: -147.352118 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -535.891450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.891450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.928840 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.290 local terms energy: -139.641531 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -558.876573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.876573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.975324 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.000 local terms energy: -135.984768 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -613.282038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.282038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.702906 (E_RNA) where: Base-Base interactions energy: -446.423 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.042 local terms energy: -167.237959 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -51.555 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -598.635529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.635529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.055193 (E_RNA) where: Base-Base interactions energy: -439.492 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.013 local terms energy: -159.550686 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -591.267105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.267105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.580152 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.047 local terms energy: -158.216345 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -579.412825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.412825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.909176 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.002 local terms energy: -153.066199 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.407 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: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -588.364984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587958 (E_RNA) where: Base-Base interactions energy: -428.280 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.003 local terms energy: -160.509842 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -559.448189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.448189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.124515 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.044 local terms energy: -140.048732 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -576.136641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.136641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.686552 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.000 local terms energy: -146.618860 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -554.243926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.243926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.645108 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.002 local terms energy: -135.698474 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -560.284458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.284458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.379149 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.216 local terms energy: -153.346094 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -555.827013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.827013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306439 (E_RNA) where: Base-Base interactions energy: -413.912 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.001 local terms energy: -142.393226 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -48.259 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: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -616.052226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.052226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.451714 (E_RNA) where: Base-Base interactions energy: -450.725 where: short stacking energy: -174.571 Base-Backbone interact. energy: -0.008 local terms energy: -165.719482 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -50.487 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: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -613.543445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.543445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.755500 (E_RNA) where: Base-Base interactions energy: -448.572 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.000 local terms energy: -165.336815 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -604.347067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.347067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.866358 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.000 local terms energy: -160.254995 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -586.339999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.339999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.548723 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.009 local terms energy: -153.535267 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -584.064436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.064436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284927 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.632 local terms energy: -146.968001 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -575.367331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.551042 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.003 local terms energy: -148.557016 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -571.180171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.180171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644584 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.006 local terms energy: -152.931166 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -558.140565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.140565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705536 (E_RNA) where: Base-Base interactions energy: -413.523 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.000 local terms energy: -146.433263 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -546.129962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.129962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.345065 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.021 local terms energy: -133.712827 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -551.938168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.938168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.275802 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.634 local terms energy: -139.003805 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -45.941 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: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -615.417823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.417823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.861818 (E_RNA) where: Base-Base interactions energy: -449.578 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.000 local terms energy: -166.283526 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -603.896319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.896319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.167982 (E_RNA) where: Base-Base interactions energy: -448.251 where: short stacking energy: -171.039 Base-Backbone interact. energy: -0.004 local terms energy: -155.913716 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -594.718760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.718760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.020611 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.496 local terms energy: -161.890882 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -583.162576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.631490 (E_RNA) where: Base-Base interactions energy: -433.627 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.042 local terms energy: -150.247241 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -581.312463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.553203 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -163.192 Base-Backbone interact. energy: 0.139 local terms energy: -151.301903 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -583.091569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.091569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676478 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.000 local terms energy: -154.030967 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -572.315620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584721 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.000 local terms energy: -142.161579 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -554.054831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.405785 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.001 local terms energy: -142.588056 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -539.841559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.841559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.272403 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.002 local terms energy: -130.089373 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -539.816254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.816254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.385809 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.010 local terms energy: -133.232539 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -47.690 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: 340 Temperature: 0.900000 Total energy: -603.393433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.393433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.756555 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -171.536 Base-Backbone interact. energy: -0.000 local terms energy: -163.371775 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -605.262818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.262818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.601448 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.486 local terms energy: -166.560165 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -593.803201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.175162 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.000 local terms energy: -156.227231 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.372 (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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -589.766829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.766829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.819874 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.000 local terms energy: -153.745730 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -583.381435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.381435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.605864 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.064 local terms energy: -149.458077 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -594.400729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.400729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.486531 (E_RNA) where: Base-Base interactions energy: -436.207 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.001 local terms energy: -158.278376 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -558.299183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.299183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524215 (E_RNA) where: Base-Base interactions energy: -422.238 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.041 local terms energy: -137.141074 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -10.562 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -569.838080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.838080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.225217 (E_RNA) where: Base-Base interactions energy: -414.339 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.156 local terms energy: -155.729515 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -557.751957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.751957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.394762 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.000 local terms energy: -146.880021 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -534.512578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.512578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.623788 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.047 local terms energy: -108.444482 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -604.766711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.766711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.993727 (E_RNA) where: Base-Base interactions energy: -444.922 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.000 local terms energy: -160.070892 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -606.680724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.680724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.829386 (E_RNA) where: Base-Base interactions energy: -443.757 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.001 local terms energy: -163.071147 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -597.472179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.686041 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.001 local terms energy: -161.320071 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.406 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -584.455949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265888 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.002 local terms energy: -156.849102 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -45.849 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: 341 Temperature: 1.100000 Total energy: -567.691970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.963850 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.176 local terms energy: -134.726611 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -578.494051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.494051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.049488 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.488 local terms energy: -147.769557 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -579.043168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.043168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.315744 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.281 local terms energy: -151.231603 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -568.052781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.052781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.377482 (E_RNA) where: Base-Base interactions energy: -420.051 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.001 local terms energy: -148.325807 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -551.131612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.131612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.380557 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.014 local terms energy: -142.204366 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -540.789777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.789777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.087339 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.018 local terms energy: -125.424443 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -620.249703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.249703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.367373 (E_RNA) where: Base-Base interactions energy: -455.188 where: short stacking energy: -177.214 Base-Backbone interact. energy: -0.240 local terms energy: -164.939244 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -601.894156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.894156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.992796 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -174.836 Base-Backbone interact. energy: -0.239 local terms energy: -161.584852 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -593.642249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001032 (E_RNA) where: Base-Base interactions energy: -439.739 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.059 local terms energy: -154.202537 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -584.738450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.738450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.159226 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.002 local terms energy: -148.523259 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -579.302990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.302990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763781 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.000 local terms energy: -147.950045 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -556.276953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.276953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.878148 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.002 local terms energy: -143.272572 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -50.181 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: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -566.086694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.086694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200213 (E_RNA) where: Base-Base interactions energy: -420.218 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.011 local terms energy: -145.971352 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -571.508902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863203 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.674 local terms energy: -140.782910 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -552.361885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.361885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.885328 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -140.731335 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -51.513 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -535.426811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.426811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.768079 (E_RNA) where: Base-Base interactions energy: -406.873 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.594 local terms energy: -132.568475 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -614.471431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.471431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.902657 (E_RNA) where: Base-Base interactions energy: -451.865 where: short stacking energy: -175.094 Base-Backbone interact. energy: -0.046 local terms energy: -163.339866 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -596.012229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.246289 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.047 local terms energy: -159.726362 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.186 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: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -605.306702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.306702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.827974 (E_RNA) where: Base-Base interactions energy: -452.050 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.018 local terms energy: -153.760604 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -603.396051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.396051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.673316 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.001 local terms energy: -163.685968 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -603.492161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.492161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.618966 (E_RNA) where: Base-Base interactions energy: -451.596 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.630 local terms energy: -151.392633 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -576.675601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.172942 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.000 local terms energy: -153.922522 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -552.149235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.149235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.670573 (E_RNA) where: Base-Base interactions energy: -410.446 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.043 local terms energy: -142.181940 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -563.059148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.059148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.420757 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.001 local terms energy: -148.015147 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -560.894732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.894732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.466368 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.126 local terms energy: -145.556081 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -518.637317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.637317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.042364 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.006 local terms energy: -124.531168 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -607.710214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.710214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.083958 (E_RNA) where: Base-Base interactions energy: -441.857 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.010 local terms energy: -166.216357 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -605.124610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.124610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.624668 (E_RNA) where: Base-Base interactions energy: -444.044 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.001 local terms energy: -164.688082 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -598.259833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.259833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.746291 (E_RNA) where: Base-Base interactions energy: -442.065 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.001 local terms energy: -156.680652 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -47.324 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: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -586.467849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.467849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.730323 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.290 local terms energy: -151.876097 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -598.656358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.656358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.141957 (E_RNA) where: Base-Base interactions energy: -438.790 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.166 local terms energy: -160.185537 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -585.309257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.309257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.607110 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.005 local terms energy: -153.447658 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -568.654735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.949254 (E_RNA) where: Base-Base interactions energy: -428.736 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.125 local terms energy: -140.088595 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -537.885892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.885892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.031230 (E_RNA) where: Base-Base interactions energy: -401.187 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.025 local terms energy: -137.819450 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -568.936587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.936587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.348631 (E_RNA) where: Base-Base interactions energy: -425.787 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.003 local terms energy: -143.558871 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -511.905652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.905652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.362154 (E_RNA) where: Base-Base interactions energy: -385.494 where: short stacking energy: -139.802 Base-Backbone interact. energy: -1.136 local terms energy: -127.839300 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -604.584738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.584738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.793530 (E_RNA) where: Base-Base interactions energy: -444.508 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.027 local terms energy: -160.257957 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -51.124 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: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -600.081457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.368077 (E_RNA) where: Base-Base interactions energy: -451.690 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.005 local terms energy: -148.673064 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -599.333443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025111 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.001 local terms energy: -162.763853 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.503 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: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -596.197418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354225 (E_RNA) where: Base-Base interactions energy: -439.308 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.006 local terms energy: -157.040149 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -585.814959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.087091 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.002 local terms energy: -154.437098 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.104 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: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -581.304913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.304913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663350 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.000 local terms energy: -149.309889 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -568.063245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.063245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.603132 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.587 local terms energy: -148.802086 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -564.726677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.929535 (E_RNA) where: Base-Base interactions energy: -421.889 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.008 local terms energy: -143.032882 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -535.731738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.731738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.543898 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.006 local terms energy: -141.626332 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -529.555225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.555225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.488295 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.324 local terms energy: -125.896112 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -46.454 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: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -607.422229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.422229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.655547 (E_RNA) where: Base-Base interactions energy: -447.019 where: short stacking energy: -173.974 Base-Backbone interact. energy: -0.023 local terms energy: -160.654202 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -602.892944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.892944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.252439 (E_RNA) where: Base-Base interactions energy: -441.051 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.001 local terms energy: -163.078182 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -603.610582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.610582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.730159 (E_RNA) where: Base-Base interactions energy: -445.821 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.123 local terms energy: -157.785950 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -586.747140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.747140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422228 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -167.386 Base-Backbone interact. energy: 0.293 local terms energy: -159.941506 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.684 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: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -585.121150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.121150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194213 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.041 local terms energy: -158.837529 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -590.059367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.059367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229406 (E_RNA) where: Base-Base interactions energy: -433.390 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.001 local terms energy: -156.838898 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -566.246520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.246520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.357602 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.001 local terms energy: -142.630064 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -553.195336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.195336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.483066 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.208 local terms energy: -132.293734 where: bonds (distance) C4'-P energy: -8.049 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -544.029248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.029248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.821862 (E_RNA) where: Base-Base interactions energy: -409.023 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.176 local terms energy: -135.622771 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.003 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: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -529.843427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.843427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.203921 (E_RNA) where: Base-Base interactions energy: -387.239 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.182 local terms energy: -144.144319 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -606.965987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.965987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.265059 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.587 local terms energy: -166.144326 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -608.184490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.184490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.275291 (E_RNA) where: Base-Base interactions energy: -446.280 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.012 local terms energy: -161.983374 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -602.290453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.290453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815336 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.001 local terms energy: -165.018010 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -594.507228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.507228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576910 (E_RNA) where: Base-Base interactions energy: -446.029 where: short stacking energy: -175.540 Base-Backbone interact. energy: -0.001 local terms energy: -148.546657 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -578.664022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.815671 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.002 local terms energy: -154.689007 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -581.130374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.130374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.367293 (E_RNA) where: Base-Base interactions energy: -437.051 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.166 local terms energy: -144.382832 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -570.861849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.861849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.457656 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.537 local terms energy: -142.642365 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -549.797044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.797044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.943278 (E_RNA) where: Base-Base interactions energy: -413.928 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.136 local terms energy: -135.879186 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -554.858979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.858979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.498146 (E_RNA) where: Base-Base interactions energy: -414.545 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.095 local terms energy: -140.857327 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -49.382 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -531.387785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.387785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.577140 (E_RNA) where: Base-Base interactions energy: -391.293 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.131 local terms energy: -140.153035 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -610.988063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.988063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.506981 (E_RNA) where: Base-Base interactions energy: -442.919 where: short stacking energy: -176.072 Base-Backbone interact. energy: -0.126 local terms energy: -168.462168 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -601.714367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.714367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011814 (E_RNA) where: Base-Base interactions energy: -442.877 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.005 local terms energy: -159.501386 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -593.350887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623117 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.000 local terms energy: -156.449863 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -584.412494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.412494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652886 (E_RNA) where: Base-Base interactions energy: -435.824 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.004 local terms energy: -148.824560 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -585.015964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.015964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334255 (E_RNA) where: Base-Base interactions energy: -438.555 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.015 local terms energy: -147.360457 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -575.444590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.444590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.092761 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.004 local terms energy: -149.932262 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -563.503574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.503574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.152776 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.276 local terms energy: -141.715048 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.528 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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -561.688371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.688371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126787 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.020 local terms energy: -145.104345 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.435 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: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -549.843725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.843725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.385532 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.161 local terms energy: -151.194909 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -526.186303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.186303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.032547 (E_RNA) where: Base-Base interactions energy: -390.674 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.039 local terms energy: -136.320225 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -46.816 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: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -607.069812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.069812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.562501 (E_RNA) where: Base-Base interactions energy: -443.175 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.000 local terms energy: -164.602200 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -596.540600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.749822 (E_RNA) where: Base-Base interactions energy: -443.513 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.043 local terms energy: -153.194114 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -593.592800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.592800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.352289 (E_RNA) where: Base-Base interactions energy: -435.713 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.001 local terms energy: -158.637749 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.111 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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -583.308879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.308879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.949421 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.369 local terms energy: -153.201268 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -577.027362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.027362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.328457 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.162 local terms energy: -150.953934 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -566.363911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.363911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.721073 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.167 local terms energy: -138.508817 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -567.811369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.613110 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -166.664 Base-Backbone interact. energy: 0.221 local terms energy: -140.919518 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -566.833484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.027254 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.043 local terms energy: -143.030200 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -552.822359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.822359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.212139 (E_RNA) where: Base-Base interactions energy: -418.887 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.049 local terms energy: -135.870627 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -526.163014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.163014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.051489 (E_RNA) where: Base-Base interactions energy: -390.848 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.083 local terms energy: -136.120255 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -47.382 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: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -620.603379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.603379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.727688 (E_RNA) where: Base-Base interactions energy: -450.551 where: short stacking energy: -175.083 Base-Backbone interact. energy: -0.290 local terms energy: -169.886804 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -602.281289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.281289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.369821 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.280 local terms energy: -161.041823 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -591.496373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.802843 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.042 local terms energy: -153.764152 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -583.751614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.865334 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.001 local terms energy: -153.327368 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -570.989539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.989539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.398942 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.010 local terms energy: -145.186981 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -576.596381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.596381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.199434 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -167.211 Base-Backbone interact. energy: 0.014 local terms energy: -143.882784 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -571.735435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996795 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -165.135 Base-Backbone interact. energy: 0.068 local terms energy: -152.021988 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.429 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: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -556.802731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.802731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.999049 (E_RNA) where: Base-Base interactions energy: -421.826 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.008 local terms energy: -135.512824 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -536.612910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.612910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.021287 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.012 local terms energy: -138.348180 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -533.661615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.661615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.315212 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.500 local terms energy: -144.688464 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -46.286 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: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -615.452745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.452745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.557115 (E_RNA) where: Base-Base interactions energy: -443.252 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.155 local terms energy: -172.372100 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -610.446753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.446753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.765021 (E_RNA) where: Base-Base interactions energy: -437.218 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.002 local terms energy: -173.545607 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -586.839339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.839339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322534 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.002 local terms energy: -160.819111 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -591.594647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.594647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.787640 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.000 local terms energy: -153.467406 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -582.280072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.280072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533776 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.015 local terms energy: -151.108954 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -580.489720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.489720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790304 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.042 local terms energy: -152.489002 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -563.258007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.258007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894170 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.047 local terms energy: -151.233304 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -553.830266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.659784 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.162 local terms energy: -145.105512 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -558.753206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.753206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.025991 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.001 local terms energy: -137.081756 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -563.043845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847665 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.001 local terms energy: -146.491666 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -50.699 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -607.355852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.355852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785677 (E_RNA) where: Base-Base interactions energy: -446.554 where: short stacking energy: -171.461 Base-Backbone interact. energy: 0.120 local terms energy: -161.527323 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -603.276565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.276565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.547284 (E_RNA) where: Base-Base interactions energy: -442.366 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.001 local terms energy: -161.180128 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -598.200832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561210 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -174.323 Base-Backbone interact. energy: -0.281 local terms energy: -156.026550 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -586.601338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.601338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729293 (E_RNA) where: Base-Base interactions energy: -429.551 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.122 local terms energy: -157.056173 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -580.106446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.106446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.313482 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.013 local terms energy: -156.514472 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -572.272704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.530336 (E_RNA) where: Base-Base interactions energy: -413.977 where: short stacking energy: -156.377 Base-Backbone interact. energy: 0.130 local terms energy: -158.682792 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -556.081886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.081886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.345583 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.009 local terms energy: -140.761153 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -547.307128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.307128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100100 (E_RNA) where: Base-Base interactions energy: -398.348 where: short stacking energy: -157.359 Base-Backbone interact. energy: 2.043 local terms energy: -153.708497 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -556.771959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.771959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.460239 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.002 local terms energy: -129.822357 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -552.249997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.249997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.969260 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.001 local terms energy: -145.661027 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -609.877899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.877899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.317332 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.002 local terms energy: -166.830316 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -608.540376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.540376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.811306 (E_RNA) where: Base-Base interactions energy: -445.565 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.000 local terms energy: -163.245505 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -599.381257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.113496 (E_RNA) where: Base-Base interactions energy: -446.507 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.124 local terms energy: -153.482526 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -582.644769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.644769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.779004 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.013 local terms energy: -146.129601 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -581.816951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123626 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.001 local terms energy: -153.390924 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -571.434570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.434570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.751703 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.002 local terms energy: -137.955349 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -566.483068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.483068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.768051 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.005 local terms energy: -143.774429 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -51.124 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -560.149288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.149288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500850 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.241 local terms energy: -139.006575 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -566.007830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.007830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366329 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.004 local terms energy: -152.466703 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -531.577747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.577747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.851108 (E_RNA) where: Base-Base interactions energy: -395.439 where: short stacking energy: -149.796 Base-Backbone interact. energy: 0.376 local terms energy: -136.788224 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -611.409049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.409049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.590712 (E_RNA) where: Base-Base interactions energy: -449.597 where: short stacking energy: -175.670 Base-Backbone interact. energy: -0.001 local terms energy: -161.992578 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -602.833348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.833348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.948218 (E_RNA) where: Base-Base interactions energy: -436.782 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.095 local terms energy: -166.856517 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -582.511392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.511392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.728644 (E_RNA) where: Base-Base interactions energy: -434.254 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.003 local terms energy: -148.553983 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.217 (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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -590.301336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.717424 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.001 local terms energy: -168.712289 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -50.623 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: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -579.179942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.179942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716483 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.010 local terms energy: -157.368797 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -582.018686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.018686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.355713 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.043 local terms energy: -152.311486 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -563.495515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.495515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.744500 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.123 local terms energy: -153.009282 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -570.768177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.768177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.099060 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.048 local terms energy: -147.441557 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -553.489337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.489337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861051 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.004 local terms energy: -134.106581 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -550.358322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.358322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.622912 (E_RNA) where: Base-Base interactions energy: -413.800 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.281 local terms energy: -137.082157 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -614.974183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.974183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.086111 (E_RNA) where: Base-Base interactions energy: -444.525 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.001 local terms energy: -170.560430 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -602.341691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.341691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.416526 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.156 local terms energy: -167.230528 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.075 (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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -592.683210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382452 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.603 local terms energy: -161.579711 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -590.215411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.215411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413750 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.000 local terms energy: -157.119187 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -593.945901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028783 (E_RNA) where: Base-Base interactions energy: -434.902 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.003 local terms energy: -159.718602 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -586.069784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301051 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.001 local terms energy: -149.979084 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -558.698013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.806048 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.004 local terms energy: -131.844048 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -577.324170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464563 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.291 local terms energy: -155.506529 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -550.187249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.187249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.833913 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.004 local terms energy: -139.571939 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -47.147 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -551.512763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.512763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.085886 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.002 local terms energy: -136.345997 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -619.451643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.451643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.621696 (E_RNA) where: Base-Base interactions energy: -445.681 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.000 local terms energy: -173.940290 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -609.073263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.073263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.295990 (E_RNA) where: Base-Base interactions energy: -443.701 where: short stacking energy: -173.952 Base-Backbone interact. energy: -0.003 local terms energy: -166.388280 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -590.623511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.623511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.220625 (E_RNA) where: Base-Base interactions energy: -439.007 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.003 local terms energy: -152.210865 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -45.714 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: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -583.766900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.352023 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.042 local terms energy: -154.179292 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -583.715957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.028228 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.101 local terms energy: -157.490986 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -583.014237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.014237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303149 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.002 local terms energy: -151.907948 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -570.503892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.503892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.004956 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.018 local terms energy: -141.529157 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -47.402 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: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -539.368561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.368561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.624137 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.018 local terms energy: -125.165888 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -554.535264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.535264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.777086 (E_RNA) where: Base-Base interactions energy: -416.960 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.006 local terms energy: -137.857543 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -545.296143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.831420 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.006 local terms energy: -140.184265 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -612.824028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.824028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.325139 (E_RNA) where: Base-Base interactions energy: -443.716 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.000 local terms energy: -169.608631 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.866 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -605.610604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.610604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.217513 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.041 local terms energy: -170.824683 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.220 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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -600.530025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.530025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902473 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.049 local terms energy: -163.221653 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -587.727762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.727762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134240 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.004 local terms energy: -158.258519 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -573.567309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.567309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.469405 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.318 local terms energy: -149.239769 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -576.463271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.624721 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.165 local terms energy: -144.744841 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -561.692534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.692534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.319489 (E_RNA) where: Base-Base interactions energy: -419.314 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.002 local terms energy: -143.002983 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -572.028959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.028959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.270620 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.125 local terms energy: -147.333416 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -556.243003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.232514 (E_RNA) where: Base-Base interactions energy: -413.093 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.604 local terms energy: -143.534693 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -50.002 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: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -534.768974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.768974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.192932 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.003 local terms energy: -131.232859 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -618.030141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.030141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.448563 (E_RNA) where: Base-Base interactions energy: -450.905 where: short stacking energy: -175.397 Base-Backbone interact. energy: -0.001 local terms energy: -167.542303 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -611.682302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.682302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.719505 (E_RNA) where: Base-Base interactions energy: -449.069 where: short stacking energy: -176.538 Base-Backbone interact. energy: -0.239 local terms energy: -162.411381 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -600.431675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.536061 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.045 local terms energy: -160.492167 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -586.771852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.771852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.794792 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -170.416 Base-Backbone interact. energy: 2.175 local terms energy: -154.501155 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -579.826379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.846125 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.001 local terms energy: -146.153043 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -564.708139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.708139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.861204 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.007 local terms energy: -151.867720 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -558.730500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.137746 (E_RNA) where: Base-Base interactions energy: -409.081 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.164 local terms energy: -153.735130 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.842 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -564.196500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.594507 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.024 local terms energy: -132.232705 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -553.201727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.201727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.585110 (E_RNA) where: Base-Base interactions energy: -405.001 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.205 local terms energy: -148.378879 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -551.865975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.865975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776368 (E_RNA) where: Base-Base interactions energy: -409.338 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.003 local terms energy: -143.434785 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -47.165 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: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -611.745048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.745048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.010321 (E_RNA) where: Base-Base interactions energy: -449.503 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.163 local terms energy: -162.343898 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -607.231894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.470692 (E_RNA) where: Base-Base interactions energy: -449.318 where: short stacking energy: -176.868 Base-Backbone interact. energy: -0.003 local terms energy: -158.149600 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.258 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -603.606688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.606688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.691928 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.003 local terms energy: -166.095965 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -589.718740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.718740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887629 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.001 local terms energy: -151.001224 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.848 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: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -586.692657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821836 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.030 local terms energy: -154.669069 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -566.675057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.675057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.149718 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.630 local terms energy: -144.298189 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -563.094539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.094539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.299059 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.819 local terms energy: -153.151508 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -565.499921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.499921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.980517 (E_RNA) where: Base-Base interactions energy: -414.938 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.003 local terms energy: -151.040330 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -48.078 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: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -552.502929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.502929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.781015 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.016 local terms energy: -133.629349 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -548.330296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.330296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.785835 (E_RNA) where: Base-Base interactions energy: -408.845 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.457 local terms energy: -139.483800 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -603.384083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.384083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.759361 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.412 local terms energy: -163.235577 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -605.033224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.033224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.054500 (E_RNA) where: Base-Base interactions energy: -440.843 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.002 local terms energy: -164.208985 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -605.670210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.670210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.811961 (E_RNA) where: Base-Base interactions energy: -450.218 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.045 local terms energy: -155.548763 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -589.523168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.523168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.614160 (E_RNA) where: Base-Base interactions energy: -437.550 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.165 local terms energy: -151.899685 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -588.424873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.666520 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.048 local terms energy: -158.096875 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -594.337739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.337739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671402 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.001 local terms energy: -152.656580 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -561.775757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.775757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.183654 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.023 local terms energy: -148.040205 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -554.934881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.934881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.338439 (E_RNA) where: Base-Base interactions energy: -414.729 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.156 local terms energy: -140.475519 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -559.701970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.701970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.001154 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.006 local terms energy: -141.211674 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -47.083 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: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -538.426179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.426179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.343306 (E_RNA) where: Base-Base interactions energy: -399.297 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.004 local terms energy: -140.042895 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -50.696 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -622.885001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.885001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.112739 (E_RNA) where: Base-Base interactions energy: -448.739 where: short stacking energy: -178.593 Base-Backbone interact. energy: -0.001 local terms energy: -174.373037 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -50.999 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: 361 Temperature: 0.950000 Total energy: -607.172997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.172997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424386 (E_RNA) where: Base-Base interactions energy: -448.620 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.001 local terms energy: -158.803125 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -47.744 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: 361 Temperature: 1.000000 Total energy: -612.746533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.746533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.954379 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.002 local terms energy: -171.984941 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -52.346 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: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -593.431029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.631304 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.007 local terms energy: -158.316432 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -582.963464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.963464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329178 (E_RNA) where: Base-Base interactions energy: -425.821 where: short stacking energy: -167.264 Base-Backbone interact. energy: 0.060 local terms energy: -157.568131 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -575.769458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366680 (E_RNA) where: Base-Base interactions energy: -422.556 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.142 local terms energy: -153.668133 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -562.667988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.667988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.047322 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.044 local terms energy: -146.559361 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -564.331119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.705861 (E_RNA) where: Base-Base interactions energy: -410.991 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.001 local terms energy: -153.713662 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -554.519642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.519642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.225780 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.481 local terms energy: -135.053421 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -45.438 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: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -546.819042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.819042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.372818 (E_RNA) where: Base-Base interactions energy: -400.750 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.001 local terms energy: -146.620884 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -610.962141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.962141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.164325 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.001 local terms energy: -169.738844 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -52.037 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: 362 Temperature: 0.950000 Total energy: -600.874797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.874797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.337820 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.001 local terms energy: -165.074855 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -592.711686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.711686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.582989 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.128 local terms energy: -161.855709 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -586.386908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.386908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486152 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.001 local terms energy: -151.573821 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -575.477667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.477667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873187 (E_RNA) where: Base-Base interactions energy: -424.357 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.020 local terms energy: -151.496556 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.974 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -579.209286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.523529 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.003 local terms energy: -153.123502 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -577.187076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.187076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.364457 (E_RNA) where: Base-Base interactions energy: -441.779 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.123 local terms energy: -135.462058 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -556.671528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.671528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.055391 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.295 local terms energy: -142.483664 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -563.172811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.172811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.650957 (E_RNA) where: Base-Base interactions energy: -420.884 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.002 local terms energy: -142.764946 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -541.115062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.115062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713122 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -150.552 Base-Backbone interact. energy: -0.001 local terms energy: -142.771909 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -613.066389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.066389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.218880 (E_RNA) where: Base-Base interactions energy: -452.465 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.157 local terms energy: -160.597244 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -610.925554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.925554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.512218 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.123 local terms energy: -167.962409 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -50.978 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -595.851285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.851285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174084 (E_RNA) where: Base-Base interactions energy: -441.402 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.046 local terms energy: -154.725750 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -48.890 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: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -592.207660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.207660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.379549 (E_RNA) where: Base-Base interactions energy: -434.873 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.003 local terms energy: -157.503652 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -572.867102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.867102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153882 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.003 local terms energy: -141.762745 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -584.205495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788961 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.003 local terms energy: -163.221703 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -578.385676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.385676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.910166 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.018 local terms energy: -146.091326 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -572.468474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.468474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.281493 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.003 local terms energy: -149.174772 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.059 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -549.967583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.204668 (E_RNA) where: Base-Base interactions energy: -410.162 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.012 local terms energy: -144.308135 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -556.108265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.195835 (E_RNA) where: Base-Base interactions energy: -417.944 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.293 local terms energy: -137.959560 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -619.587160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.587160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.769466 (E_RNA) where: Base-Base interactions energy: -454.053 where: short stacking energy: -179.552 Base-Backbone interact. energy: -0.009 local terms energy: -166.052377 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -612.433117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.433117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.548531 (E_RNA) where: Base-Base interactions energy: -442.080 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.003 local terms energy: -170.466250 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -588.223604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.223604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.380962 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.005 local terms energy: -154.187258 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -596.413008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.413008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.744294 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.001 local terms energy: -163.754302 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -590.458683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.458683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751952 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.002 local terms energy: -160.327791 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -47.015 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: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -579.210296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716222 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.005 local terms energy: -146.444943 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -577.841737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.841737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.229959 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.240 local terms energy: -161.863073 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -569.040424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.040424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.551764 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.005 local terms energy: -151.545427 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.794 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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -564.509142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.509142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.138216 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.001 local terms energy: -151.155839 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -538.342012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.342012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.623180 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.004 local terms energy: -144.376684 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -610.015743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.015743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.333913 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.158 local terms energy: -169.351244 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -615.326045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.326045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.467026 (E_RNA) where: Base-Base interactions energy: -448.506 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.002 local terms energy: -166.959171 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -595.981860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.981860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.708493 (E_RNA) where: Base-Base interactions energy: -432.972 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.001 local terms energy: -163.977691 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -585.947837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.947837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.066940 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.027 local terms energy: -155.963964 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -587.372939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.617684 (E_RNA) where: Base-Base interactions energy: -435.764 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.000 local terms energy: -152.767509 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -577.990237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.341267 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.042 local terms energy: -155.185484 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -49.592 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: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -576.408859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.637088 (E_RNA) where: Base-Base interactions energy: -435.247 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.002 local terms energy: -141.452889 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -571.077632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.077632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.491715 (E_RNA) where: Base-Base interactions energy: -417.268 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.005 local terms energy: -154.218674 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -48.946 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -560.746596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.746596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226633 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.000 local terms energy: -135.463108 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -50.447 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: 365 Temperature: 1.350000 Total energy: -543.013323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.013323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.550998 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -144.889 Base-Backbone interact. energy: -0.102 local terms energy: -156.576329 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -613.626373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.626373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.789849 (E_RNA) where: Base-Base interactions energy: -443.357 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.166 local terms energy: -170.486367 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -603.934887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.934887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.264807 (E_RNA) where: Base-Base interactions energy: -437.306 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.163 local terms energy: -166.975947 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -592.294128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.294128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.411570 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.042 local terms energy: -155.078495 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -578.016392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.016392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.372807 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.001 local terms energy: -141.737738 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -579.136716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.136716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.737364 (E_RNA) where: Base-Base interactions energy: -426.514 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.009 local terms energy: -153.215182 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -571.276894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.276894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587494 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.001 local terms energy: -150.549656 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -567.137125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.137125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.193604 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.173 local terms energy: -141.773576 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -571.318190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.318190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.102611 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.001 local terms energy: -159.805653 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -551.889658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.889658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.892515 (E_RNA) where: Base-Base interactions energy: -409.974 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.005 local terms energy: -142.913413 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -46.690 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -543.711164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.711164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.044644 (E_RNA) where: Base-Base interactions energy: -408.735 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.002 local terms energy: -136.308203 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -615.307833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.307833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.559959 (E_RNA) where: Base-Base interactions energy: -446.219 where: short stacking energy: -171.871 Base-Backbone interact. energy: -0.003 local terms energy: -169.982333 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -602.260951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.260951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.559212 (E_RNA) where: Base-Base interactions energy: -440.966 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.003 local terms energy: -161.591001 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -604.857180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.857180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.980590 (E_RNA) where: Base-Base interactions energy: -445.154 where: short stacking energy: -175.506 Base-Backbone interact. energy: -0.006 local terms energy: -159.820387 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -597.531280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.531280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.650692 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.001 local terms energy: -161.821028 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -587.587599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678719 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.279 local terms energy: -149.382384 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -583.959637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.959637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.271269 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.123 local terms energy: -156.219480 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -50.263 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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -561.643639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.643639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.791682 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.002 local terms energy: -145.969249 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -576.029237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.029237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440981 (E_RNA) where: Base-Base interactions energy: -423.161 where: short stacking energy: -165.096 Base-Backbone interact. energy: -1.393 local terms energy: -151.886633 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -566.130407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.495833 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.123 local terms energy: -154.942775 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -538.879500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.879500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.478177 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -151.786 Base-Backbone interact. energy: -0.160 local terms energy: -132.820701 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -45.201 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -616.371793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.371793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.462712 (E_RNA) where: Base-Base interactions energy: -450.508 where: short stacking energy: -173.914 Base-Backbone interact. energy: -0.527 local terms energy: -165.427556 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -602.724920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.724920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.885515 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.010 local terms energy: -163.263814 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -593.828754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.533964 (E_RNA) where: Base-Base interactions energy: -436.967 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.160 local terms energy: -157.406526 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -49.167 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: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -589.104759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578347 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.002 local terms energy: -151.719007 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -585.671488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831055 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.044 local terms energy: -159.766428 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -577.595060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.595060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201416 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.043 local terms energy: -148.198194 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -566.914738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.603384 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.002 local terms energy: -148.121324 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -545.720378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.720378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342439 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -156.670 Base-Backbone interact. energy: -0.011 local terms energy: -141.922086 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -545.300623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.300623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.588743 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.043 local terms energy: -146.814901 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -546.188526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.188526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.622362 (E_RNA) where: Base-Base interactions energy: -404.757 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.592 local terms energy: -141.274016 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -612.663859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.663859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.839408 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.290 local terms energy: -171.122544 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -600.835512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.835512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884628 (E_RNA) where: Base-Base interactions energy: -442.915 where: short stacking energy: -170.685 Base-Backbone interact. energy: 0.277 local terms energy: -158.385436 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -596.570399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.570399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.729946 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.001 local terms energy: -159.587738 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -589.889037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.889037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.002315 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.002 local terms energy: -160.369946 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -582.902662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215766 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.006 local terms energy: -157.052585 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.269 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: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -570.995410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.995410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059843 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.156 local terms energy: -147.986720 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -588.009674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.009674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.234281 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.722 local terms energy: -158.786280 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -562.452192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.452192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.595068 (E_RNA) where: Base-Base interactions energy: -422.852 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.240 local terms energy: -140.103675 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -543.548042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.548042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077412 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.424 local terms energy: -145.699903 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -548.046605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.046605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.236709 (E_RNA) where: Base-Base interactions energy: -409.357 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.245 local terms energy: -139.849517 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -611.298078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.298078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.387838 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -173.571 Base-Backbone interact. energy: -0.003 local terms energy: -173.509727 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -598.560927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.560927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795425 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.214 local terms energy: -163.435880 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -587.840276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.941270 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.240 local terms energy: -147.721600 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -589.200462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.200462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.414052 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.001 local terms energy: -158.528992 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -589.625223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.625223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787737 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.001 local terms energy: -157.182174 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -573.325901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.325901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.496698 (E_RNA) where: Base-Base interactions energy: -421.531 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.006 local terms energy: -151.960161 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -573.578462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.031537 (E_RNA) where: Base-Base interactions energy: -418.393 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.000 local terms energy: -155.637824 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -575.549976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.549976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.663328 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.001 local terms energy: -160.195878 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -567.599636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.919349 (E_RNA) where: Base-Base interactions energy: -417.883 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.001 local terms energy: -150.035176 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -552.272436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.436949 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.005 local terms energy: -147.162701 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -606.140024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.140024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.176449 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.001 local terms energy: -166.980631 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.709 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: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -607.578649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.578649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.066710 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.002 local terms energy: -168.275291 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.577 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: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -598.101378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201255 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.005 local terms energy: -162.104619 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -589.872251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.004398 (E_RNA) where: Base-Base interactions energy: -436.886 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.004 local terms energy: -153.115004 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -580.870035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.870035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.192063 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.003 local terms energy: -153.235964 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -585.124548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.124548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488906 (E_RNA) where: Base-Base interactions energy: -437.295 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.239 local terms energy: -150.747374 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -559.767796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.767796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.210132 (E_RNA) where: Base-Base interactions energy: -418.375 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.257 local terms energy: -141.578608 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -568.718626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.089121 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.289 local terms energy: -143.332628 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -558.314121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.314121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.310153 (E_RNA) where: Base-Base interactions energy: -405.965 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.137 local terms energy: -153.931586 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -523.332795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.332795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.482444 (E_RNA) where: Base-Base interactions energy: -388.481 where: short stacking energy: -146.828 Base-Backbone interact. energy: 0.434 local terms energy: -136.435780 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -43.586 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -611.275191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.667604 (E_RNA) where: Base-Base interactions energy: -443.517 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.002 local terms energy: -168.148399 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -603.650598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.650598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.983424 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.001 local terms energy: -156.022898 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -593.175720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.175720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.309536 (E_RNA) where: Base-Base interactions energy: -442.648 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.334 local terms energy: -150.327429 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -592.828096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.828096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084513 (E_RNA) where: Base-Base interactions energy: -432.717 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.000 local terms energy: -160.367068 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -588.911103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.911103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193486 (E_RNA) where: Base-Base interactions energy: -434.257 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.127 local terms energy: -154.971297 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -581.690524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.833009 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.244 local terms energy: -150.946645 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -559.869470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.869470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.086050 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.001 local terms energy: -141.929605 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -554.937000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.937000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524644 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.001 local terms energy: -143.165146 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.829 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -560.290973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.290973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506165 (E_RNA) where: Base-Base interactions energy: -412.374 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.123 local terms energy: -148.008852 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -557.378385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.378385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.917249 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.023 local terms energy: -156.491536 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -615.078985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.078985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.411970 (E_RNA) where: Base-Base interactions energy: -441.827 where: short stacking energy: -174.745 Base-Backbone interact. energy: -0.001 local terms energy: -173.584481 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -602.358926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.358926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.527509 (E_RNA) where: Base-Base interactions energy: -440.689 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.003 local terms energy: -161.836176 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -594.748481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.748481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.880945 (E_RNA) where: Base-Base interactions energy: -442.187 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.002 local terms energy: -152.790929 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.132 (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: 373 Temperature: 1.050000 Total energy: -590.914963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.914963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.187673 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.001 local terms energy: -151.300158 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -582.361412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.361412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.534715 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.042 local terms energy: -151.345437 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -571.133710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.133710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181423 (E_RNA) where: Base-Base interactions energy: -427.284 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.029 local terms energy: -144.763800 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -561.248179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.248179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.626713 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.003 local terms energy: -143.021635 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -562.973433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.973433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.118788 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.029 local terms energy: -148.465253 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -537.925558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.925558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.013301 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.034 local terms energy: -134.779089 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -46.205 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -533.388851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.388851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.688575 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -151.100 Base-Backbone interact. energy: -0.045 local terms energy: -128.360660 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -607.330316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.330316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.564912 (E_RNA) where: Base-Base interactions energy: -444.056 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.001 local terms energy: -163.507958 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -603.777865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.777865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.835451 (E_RNA) where: Base-Base interactions energy: -442.854 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.002 local terms energy: -160.979323 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -604.336085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.336085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.507736 (E_RNA) where: Base-Base interactions energy: -440.450 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.001 local terms energy: -164.056394 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -590.981375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.981375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.288192 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.001 local terms energy: -151.020448 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -583.161889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404649 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.575 local terms energy: -153.806019 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -583.918401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.918401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.134578 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.042 local terms energy: -153.596102 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -47.358 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -571.615092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.615092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.178533 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.002 local terms energy: -141.329295 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -562.653609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.653609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043478 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.041 local terms energy: -143.881479 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -535.178294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.178294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.462845 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.044 local terms energy: -116.176183 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -545.032191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.032191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.348220 (E_RNA) where: Base-Base interactions energy: -408.680 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.092 local terms energy: -136.575741 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -605.494854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.494854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.843233 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -175.627 Base-Backbone interact. energy: -0.000 local terms energy: -164.049478 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -49.595 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -605.780575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.780575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.780575 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -173.392 Base-Backbone interact. energy: -0.582 local terms energy: -165.847024 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -602.215474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.215474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.639688 (E_RNA) where: Base-Base interactions energy: -436.955 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.000 local terms energy: -165.684091 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.723 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: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -589.357357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.697643 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.001 local terms energy: -164.280167 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -585.837251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.837251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.291467 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.002 local terms energy: -157.439834 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -571.300283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752593 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.003 local terms energy: -152.606162 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.977 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -575.415644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137720 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.610 local terms energy: -157.144871 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -48.697 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -544.966431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.966431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.712378 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.158 local terms energy: -136.152597 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -559.220678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.220678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.770400 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.003 local terms energy: -147.839257 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -532.509000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.509000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.097583 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.013 local terms energy: -138.335666 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -618.752472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.752472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.874294 (E_RNA) where: Base-Base interactions energy: -447.801 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.006 local terms energy: -171.067477 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -601.534344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.534344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.207402 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.006 local terms energy: -169.650414 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -598.854354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.854354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.997225 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.001 local terms energy: -154.270402 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -588.560419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.560419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160228 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.001 local terms energy: -154.638763 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -47.170 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: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -570.493079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.493079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944028 (E_RNA) where: Base-Base interactions energy: -416.796 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.001 local terms energy: -154.147297 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -582.458078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.458078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.596460 (E_RNA) where: Base-Base interactions energy: -435.662 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.001 local terms energy: -146.933416 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -572.090670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412917 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.001 local terms energy: -151.658592 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -554.903108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.263158 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.021 local terms energy: -139.089836 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -556.561824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.561824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897838 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.240 local terms energy: -139.331241 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -540.554044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.470894 (E_RNA) where: Base-Base interactions energy: -395.620 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.588 local terms energy: -146.621349 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.462849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.462849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.943780 (E_RNA) where: Base-Base interactions energy: -449.301 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.122 local terms energy: -164.521159 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.950 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: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -605.346282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.346282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.604104 (E_RNA) where: Base-Base interactions energy: -447.381 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.123 local terms energy: -158.099718 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -47.332 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: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -600.658028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.658028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.890161 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.000 local terms energy: -165.132167 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -589.372354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.372354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.879989 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.046 local terms energy: -156.773518 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -581.629397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.629397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897874 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.287 local terms energy: -154.181627 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -585.670432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.670432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.758348 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.004 local terms energy: -157.453121 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.369 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: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -572.085611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.413078 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.001 local terms energy: -159.352588 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -555.128159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.128159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.262245 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.000 local terms energy: -139.709961 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -566.108754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.108754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.296664 (E_RNA) where: Base-Base interactions energy: -411.978 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.012 local terms energy: -154.307088 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -545.838109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.838109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.530873 (E_RNA) where: Base-Base interactions energy: -407.448 where: short stacking energy: -156.142 Base-Backbone interact. energy: 0.593 local terms energy: -139.676149 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -48.391 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -609.018321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.018321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.139507 (E_RNA) where: Base-Base interactions energy: -440.326 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.012 local terms energy: -168.801004 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -607.619421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.619421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.798508 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.002 local terms energy: -166.874875 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -601.651850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129798 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -173.264 Base-Backbone interact. energy: -0.001 local terms energy: -160.743325 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -603.082179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.082179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.476135 (E_RNA) where: Base-Base interactions energy: -442.583 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.001 local terms energy: -160.892359 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -581.285661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.768797 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.239 local terms energy: -142.031650 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -567.128238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.128238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.454394 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -163.562 Base-Backbone interact. energy: 0.461 local terms energy: -141.651548 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -567.097205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.559002 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.000 local terms energy: -149.554325 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -563.218802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.218802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435740 (E_RNA) where: Base-Base interactions energy: -412.479 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.004 local terms energy: -150.952972 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -50.395 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -557.921442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.921442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.067173 (E_RNA) where: Base-Base interactions energy: -420.690 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.077 local terms energy: -137.992871 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -561.177345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.177345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514640 (E_RNA) where: Base-Base interactions energy: -415.941 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.283 local terms energy: -145.291139 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -48.398 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: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -604.201577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.409203 (E_RNA) where: Base-Base interactions energy: -444.212 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.003 local terms energy: -160.193689 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -600.242438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.242438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.319762 (E_RNA) where: Base-Base interactions energy: -444.904 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.042 local terms energy: -155.373524 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -598.900613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.900613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.931474 (E_RNA) where: Base-Base interactions energy: -437.622 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.002 local terms energy: -161.307918 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -594.345151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.345151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.492658 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.123 local terms energy: -165.254031 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -584.025652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227191 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.001 local terms energy: -153.552220 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -566.481966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.481966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.913906 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.333 local terms energy: -147.238756 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -564.625282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.625282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.746356 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.124 local terms energy: -133.859694 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -549.939419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.939419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.299832 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.181 local terms energy: -143.665163 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 1.360 (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: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -560.789666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.789666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.208891 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.004 local terms energy: -142.353116 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -536.882222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.882222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.294040 (E_RNA) where: Base-Base interactions energy: -404.293 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.080 local terms energy: -132.921066 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -612.574616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.574616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.908149 (E_RNA) where: Base-Base interactions energy: -446.683 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.001 local terms energy: -166.224493 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -593.790991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.559403 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.006 local terms energy: -162.375320 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.298 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: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -600.333481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.673034 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.041 local terms energy: -169.792845 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -51.227 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: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -589.768495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.768495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.997080 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.000 local terms energy: -162.123852 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -577.705715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.208169 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.168 local terms energy: -142.895622 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -570.687208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.687208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778358 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.002 local terms energy: -142.139435 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.997 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -569.232246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.232246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.539026 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.120 local terms energy: -150.445966 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -547.139625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.395748 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.048 local terms energy: -143.868717 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -555.434122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.434122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.740183 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.004 local terms energy: -129.095916 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -542.459598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.459598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.134825 (E_RNA) where: Base-Base interactions energy: -406.628 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.303 local terms energy: -136.203670 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -50.545 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -603.502619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.502619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706423 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.006 local terms energy: -163.316581 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -599.643818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.643818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.964396 (E_RNA) where: Base-Base interactions energy: -444.963 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.000 local terms energy: -157.185805 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -595.866987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.866987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069769 (E_RNA) where: Base-Base interactions energy: -437.659 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.003 local terms energy: -158.510442 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -594.388400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.388400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673306 (E_RNA) where: Base-Base interactions energy: -438.588 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.001 local terms energy: -156.373877 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -572.465537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741973 (E_RNA) where: Base-Base interactions energy: -418.496 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.001 local terms energy: -154.245184 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -573.385323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.385323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.601276 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.004 local terms energy: -160.254698 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -569.813392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.813392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967890 (E_RNA) where: Base-Base interactions energy: -412.081 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.004 local terms energy: -157.882624 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -567.672069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.752738 (E_RNA) where: Base-Base interactions energy: -429.086 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.071 local terms energy: -138.595857 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -547.174955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.174955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.431690 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.045 local terms energy: -131.436851 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -546.480821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.480821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.271189 (E_RNA) where: Base-Base interactions energy: -411.360 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.002 local terms energy: -135.909065 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -612.947884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.947884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.346243 (E_RNA) where: Base-Base interactions energy: -445.477 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.003 local terms energy: -167.866374 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.489 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -610.716242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.716242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.934680 (E_RNA) where: Base-Base interactions energy: -445.362 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.003 local terms energy: -166.154416 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -600.515499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.515499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.953479 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.043 local terms energy: -161.127398 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -592.289249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.289249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.773531 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -173.658 Base-Backbone interact. energy: -0.002 local terms energy: -150.275803 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -588.083518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280053 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.001 local terms energy: -152.650567 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -564.108114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.108114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.668133 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.001 local terms energy: -149.134198 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -564.991823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.991823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.316495 (E_RNA) where: Base-Base interactions energy: -415.395 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.001 local terms energy: -149.920933 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -557.994747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.994747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.793783 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.035 local terms energy: -143.628771 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -48.403 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -560.646408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.646408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.469922 (E_RNA) where: Base-Base interactions energy: -424.037 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.240 local terms energy: -137.193469 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -48.809 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: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -551.057252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.481240 (E_RNA) where: Base-Base interactions energy: -411.788 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.012 local terms energy: -140.111963 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -613.346926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.346926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.762862 (E_RNA) where: Base-Base interactions energy: -444.004 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.042 local terms energy: -171.861631 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -52.936 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -608.409020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.409020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.858566 (E_RNA) where: Base-Base interactions energy: -442.038 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.247 local terms energy: -166.573890 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -596.594921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.594921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.965938 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.000 local terms energy: -158.068704 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -588.080232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.080232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.561539 (E_RNA) where: Base-Base interactions energy: -431.701 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.296 local terms energy: -156.564013 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -583.326400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.654794 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.002 local terms energy: -156.579056 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -580.466669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577454 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.156 local terms energy: -158.003313 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -568.034369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.034369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.405999 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.144 local terms energy: -141.681082 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -565.306995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.306995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.406859 (E_RNA) where: Base-Base interactions energy: -419.987 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.575 local terms energy: -144.844182 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -564.345774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.345774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645081 (E_RNA) where: Base-Base interactions energy: -416.143 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.311 local terms energy: -148.190606 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.731 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: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -536.844635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.844635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.951947 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.145 local terms energy: -130.699040 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -615.886639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.886639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.978251 (E_RNA) where: Base-Base interactions energy: -450.510 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.003 local terms energy: -165.464898 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -604.150114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.150114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.500663 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.000 local terms energy: -164.100183 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -591.135763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.135763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.204554 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.003 local terms energy: -153.176566 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -597.032515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.032515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.361569 (E_RNA) where: Base-Base interactions energy: -439.473 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.007 local terms energy: -157.881971 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -593.545074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.878108 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.002 local terms energy: -158.406010 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -579.721909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.721909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.062645 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.015 local terms energy: -156.265420 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -47.236 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: 384 Temperature: 1.200000 Total energy: -570.730110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.730110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540977 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.001 local terms energy: -138.900319 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -50.352 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -552.167171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.167171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.417733 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.005 local terms energy: -129.301972 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -556.459273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.459273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.233380 (E_RNA) where: Base-Base interactions energy: -409.797 where: short stacking energy: -157.503 Base-Backbone interact. energy: 0.188 local terms energy: -147.624054 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.583 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -558.990856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.990856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016137 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.006 local terms energy: -143.111759 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -48.809 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: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -617.148208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.148208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.405190 (E_RNA) where: Base-Base interactions energy: -447.597 where: short stacking energy: -172.975 Base-Backbone interact. energy: -0.002 local terms energy: -169.806471 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -53.462 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -599.667475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.667475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.789118 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.214 local terms energy: -159.065267 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -592.685684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.685684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246027 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.002 local terms energy: -157.398246 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -595.371738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.371738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736887 (E_RNA) where: Base-Base interactions energy: -437.185 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.848 local terms energy: -157.968698 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -589.417652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680565 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.046 local terms energy: -152.239499 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -573.622201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.622201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.101866 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.001 local terms energy: -146.157828 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -576.971306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.971306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.180133 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.002 local terms energy: -143.388141 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -575.035454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.035454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.238144 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.042 local terms energy: -146.121277 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -554.639690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.639690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.083702 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.309 local terms energy: -135.597851 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -549.172033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.172033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.090415 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -162.863 Base-Backbone interact. energy: 1.097 local terms energy: -144.137218 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -603.970951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.970951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.132855 (E_RNA) where: Base-Base interactions energy: -436.670 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.001 local terms energy: -167.602323 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -607.712541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.712541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.893025 (E_RNA) where: Base-Base interactions energy: -447.363 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.001 local terms energy: -160.528827 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -599.492505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.492505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.732696 (E_RNA) where: Base-Base interactions energy: -442.753 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.043 local terms energy: -156.936687 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.739 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: 386 Temperature: 1.050000 Total energy: -591.371785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.371785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.966404 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.536 local terms energy: -165.348416 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -577.148754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.148754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.240759 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.001 local terms energy: -142.008453 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -572.485006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.485006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658267 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.292 local terms energy: -150.614456 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -563.613123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.834809 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.008 local terms energy: -141.318938 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -562.269792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.269792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804196 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.576 local terms energy: -152.121055 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -555.165375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.165375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.690561 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.003 local terms energy: -143.801635 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -554.278715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.278715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.647144 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.017 local terms energy: -135.113002 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -606.384881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.384881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.510781 (E_RNA) where: Base-Base interactions energy: -446.335 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.211 local terms energy: -159.964386 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -595.014573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.014573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.270508 (E_RNA) where: Base-Base interactions energy: -438.179 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.001 local terms energy: -157.090047 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -604.596806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.596806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.724619 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.003 local terms energy: -167.429557 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -593.056316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.333202 (E_RNA) where: Base-Base interactions energy: -438.489 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.258 local terms energy: -154.586504 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -577.171089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.171089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.325416 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.239 local terms energy: -149.132824 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -576.794546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.794546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076579 (E_RNA) where: Base-Base interactions energy: -424.471 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.002 local terms energy: -152.603802 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -582.778291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.778291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615870 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.291 local terms energy: -154.560765 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -49.030 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: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -563.606915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.606915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.743816 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.291 local terms energy: -129.125313 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -552.133139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.171606 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.005 local terms energy: -135.382308 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -556.081101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.081101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.437488 (E_RNA) where: Base-Base interactions energy: -414.101 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.003 local terms energy: -142.703034 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -602.628633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.628633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.651491 (E_RNA) where: Base-Base interactions energy: -439.507 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.003 local terms energy: -163.141459 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -606.686419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.686419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.115411 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -175.004 Base-Backbone interact. energy: -0.001 local terms energy: -162.727742 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.881 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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -597.423601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.423601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791904 (E_RNA) where: Base-Base interactions energy: -442.067 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.001 local terms energy: -155.724198 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -595.962471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.962471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412440 (E_RNA) where: Base-Base interactions energy: -431.293 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.577 local terms energy: -164.542706 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -574.830297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.830297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.196491 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.157 local terms energy: -153.146722 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -570.845595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217895 (E_RNA) where: Base-Base interactions energy: -421.535 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.001 local terms energy: -149.863583 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -571.308335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575825 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.002 local terms energy: -147.408180 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.225 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -555.852992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.852992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.426066 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.001 local terms energy: -141.604487 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -48.329 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: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -563.246581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.246581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.634157 (E_RNA) where: Base-Base interactions energy: -422.721 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.291 local terms energy: -144.802930 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -554.016880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.016880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.477610 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.321 local terms energy: -138.751162 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -609.646785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.646785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.901870 (E_RNA) where: Base-Base interactions energy: -442.803 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.001 local terms energy: -167.207471 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -608.340228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.340228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.460306 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.000 local terms energy: -166.582629 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -588.117235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.117235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.417804 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.575 local terms energy: -156.015928 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -583.506446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.506446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.814880 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.235 local terms energy: -153.151090 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -592.770642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.770642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.935042 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.041 local terms energy: -159.196881 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -567.348129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.348129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.449209 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.001 local terms energy: -144.644271 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -577.081072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.639817 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.123 local terms energy: -153.295169 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.629 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: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -550.094463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.094463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.446186 (E_RNA) where: Base-Base interactions energy: -414.540 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.002 local terms energy: -139.082836 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -559.478712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.478712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107518 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.000 local terms energy: -150.004755 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -550.412775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834454 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.217 local terms energy: -139.506253 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -611.762466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.762466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.881677 (E_RNA) where: Base-Base interactions energy: -446.516 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.001 local terms energy: -165.364397 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -611.030541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.030541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.108530 (E_RNA) where: Base-Base interactions energy: -449.265 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.000 local terms energy: -162.251257 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -593.761665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.761665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.199830 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.001 local terms energy: -167.120745 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -584.425918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.425918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.748345 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.009 local terms energy: -150.747450 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -48.149 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: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -579.031203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.031203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.515211 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.591 local terms energy: -149.710428 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -50.051 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: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -587.310207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.310207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.525891 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.045 local terms energy: -155.015135 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -560.172744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.172744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.873017 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.673 local terms energy: -139.688314 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.902 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: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -558.566081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.566081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.890805 (E_RNA) where: Base-Base interactions energy: -419.834 where: short stacking energy: -159.530 Base-Backbone interact. energy: 0.714 local terms energy: -140.329064 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -551.354456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.354456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.681107 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.024 local terms energy: -136.898968 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -546.308854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.308854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.526229 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.631 local terms energy: -132.759460 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -612.146302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.146302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.570939 (E_RNA) where: Base-Base interactions energy: -446.952 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.002 local terms energy: -165.616592 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -609.823443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.823443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.857001 (E_RNA) where: Base-Base interactions energy: -450.322 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.002 local terms energy: -159.533575 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -598.637042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.637042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.997300 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.001 local terms energy: -159.925936 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -589.909991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.909991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807363 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.001 local terms energy: -158.304775 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -49.532 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: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -577.608212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.608212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.204328 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.055 local terms energy: -160.220434 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -581.693021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.693021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.424366 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.018 local terms energy: -156.034747 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -569.534582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.119123 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.211 local terms energy: -135.635676 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -553.165049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.165049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.742160 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.004 local terms energy: -131.214209 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -560.266013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.266013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.595846 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -159.496 Base-Backbone interact. energy: 1.173 local terms energy: -137.675132 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -560.352223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.352223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783976 (E_RNA) where: Base-Base interactions energy: -421.157 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.004 local terms energy: -139.622748 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -45.662 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -609.450048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.450048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.526164 (E_RNA) where: Base-Base interactions energy: -447.332 where: short stacking energy: -176.195 Base-Backbone interact. energy: -0.001 local terms energy: -162.193577 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -602.662677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.662677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077844 (E_RNA) where: Base-Base interactions energy: -449.347 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.000 local terms energy: -153.730434 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -46.992 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: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -598.390855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.574887 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -168.632 Base-Backbone interact. energy: -0.003 local terms energy: -163.413318 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -584.706160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082603 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.002 local terms energy: -147.570993 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -48.863 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -590.847073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.411046 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.001 local terms energy: -160.798529 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -580.680424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.680424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.841908 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.289 local terms energy: -155.706970 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -559.825199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.825199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069001 (E_RNA) where: Base-Base interactions energy: -420.690 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.009 local terms energy: -139.370186 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -564.986490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764023 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -159.541 Base-Backbone interact. energy: 1.455 local terms energy: -149.490101 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -554.634247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.634247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.916079 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.003 local terms energy: -129.951891 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.836 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: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -518.959836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.959836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.720282 (E_RNA) where: Base-Base interactions energy: -387.769 where: short stacking energy: -149.240 Base-Backbone interact. energy: -0.021 local terms energy: -132.930577 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -612.226757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.226757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.331739 (E_RNA) where: Base-Base interactions energy: -445.023 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.000 local terms energy: -167.308701 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -607.040966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.040966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.254572 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.245 local terms energy: -162.213805 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -611.373297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.373297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.559705 (E_RNA) where: Base-Base interactions energy: -448.811 where: short stacking energy: -171.886 Base-Backbone interact. energy: 0.057 local terms energy: -162.805953 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -603.947409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.270926 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.002 local terms energy: -169.483288 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -585.292755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.292755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839855 (E_RNA) where: Base-Base interactions energy: -429.929 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.447 local terms energy: -155.464135 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.686 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: 393 Temperature: 1.150000 Total energy: -569.444418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.444418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826001 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.003 local terms energy: -141.424051 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -565.429187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.863609 (E_RNA) where: Base-Base interactions energy: -428.568 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.810 local terms energy: -136.485633 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -46.808 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -571.046478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.046478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.309041 (E_RNA) where: Base-Base interactions energy: -428.590 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.621 local terms energy: -142.097902 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -551.482604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.640525 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.001 local terms energy: -145.353854 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -48.331 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: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -542.819774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.819774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.176699 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.083 local terms energy: -130.347050 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -610.536016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.536016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.636256 (E_RNA) where: Base-Base interactions energy: -444.208 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.123 local terms energy: -166.443969 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -598.174829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.174829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570261 (E_RNA) where: Base-Base interactions energy: -447.230 where: short stacking energy: -173.020 Base-Backbone interact. energy: -0.029 local terms energy: -151.311079 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.973 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -604.594335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.594335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.800000 (E_RNA) where: Base-Base interactions energy: -440.660 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.001 local terms energy: -164.139534 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -51.459 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -593.624073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.624073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180455 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.006 local terms energy: -164.070293 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -585.193468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.193468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593945 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.166 local terms energy: -160.931743 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -564.792761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.792761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.339901 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.093 local terms energy: -148.327360 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -573.620729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.620729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915107 (E_RNA) where: Base-Base interactions energy: -425.907 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.002 local terms energy: -148.006111 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -551.030361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.030361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323238 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.001 local terms energy: -138.537780 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -541.035420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.035420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201493 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.006 local terms energy: -121.043156 where: bonds (distance) C4'-P energy: -9.773 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -544.665764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.665764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.278351 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.005 local terms energy: -143.497000 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -608.424936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.424936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.663349 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.011 local terms energy: -169.873717 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -52.601 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: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -607.360553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.360553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.568115 (E_RNA) where: Base-Base interactions energy: -447.966 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.003 local terms energy: -159.599097 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -598.552410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.552410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.739422 (E_RNA) where: Base-Base interactions energy: -444.415 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.003 local terms energy: -154.321737 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -598.935984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.241293 (E_RNA) where: Base-Base interactions energy: -443.364 where: short stacking energy: -176.557 Base-Backbone interact. energy: -0.003 local terms energy: -155.874662 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -581.492193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.492193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.782629 (E_RNA) where: Base-Base interactions energy: -432.947 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.001 local terms energy: -150.675909 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -572.008030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472511 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.001 local terms energy: -139.553270 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -580.975578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.975578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.118702 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.002 local terms energy: -158.440352 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -557.413431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.413431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.696411 (E_RNA) where: Base-Base interactions energy: -413.762 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.006 local terms energy: -143.928206 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.409 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: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -546.041058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.041058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.351516 (E_RNA) where: Base-Base interactions energy: -404.988 where: short stacking energy: -147.285 Base-Backbone interact. energy: -0.019 local terms energy: -143.331335 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.310 (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: 395 Temperature: 1.350000 Total energy: -545.195415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.195415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915326 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.003 local terms energy: -140.224732 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -618.794774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.794774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.043126 (E_RNA) where: Base-Base interactions energy: -450.370 where: short stacking energy: -176.101 Base-Backbone interact. energy: -0.042 local terms energy: -168.631425 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -610.515549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.515549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.142477 (E_RNA) where: Base-Base interactions energy: -438.682 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.043 local terms energy: -172.417310 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -589.136720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396044 (E_RNA) where: Base-Base interactions energy: -430.956 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.413 local terms energy: -158.027068 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -589.686811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.686811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864525 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.445 local terms energy: -159.818558 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -584.585469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.970043 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.001 local terms energy: -152.784791 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -573.920803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.920803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131493 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.634 local terms energy: -145.366413 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -570.460622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.579677 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.001 local terms energy: -144.265062 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -577.506999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.506999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933252 (E_RNA) where: Base-Base interactions energy: -410.509 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.004 local terms energy: -167.420766 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -552.441657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.441657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896076 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.011 local terms energy: -149.602260 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -541.446963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.446963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.856686 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -160.252 Base-Backbone interact. energy: 0.411 local terms energy: -131.953642 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -621.380636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.380636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.459210 (E_RNA) where: Base-Base interactions energy: -452.449 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.001 local terms energy: -169.145930 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -610.626548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.626548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.012489 (E_RNA) where: Base-Base interactions energy: -449.292 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.157 local terms energy: -161.563430 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -50.857 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: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -603.489093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.489093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.807949 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.007 local terms energy: -163.674853 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -593.389486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.389486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519105 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.004 local terms energy: -155.920376 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -574.147235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.333151 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.010 local terms energy: -142.663931 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -584.722093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.722093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.926590 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.000 local terms energy: -158.327086 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -564.957468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.957468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.485223 (E_RNA) where: Base-Base interactions energy: -417.795 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.015 local terms energy: -147.967524 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -559.379846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.379846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.571424 (E_RNA) where: Base-Base interactions energy: -413.211 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.009 local terms energy: -146.351639 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -552.712430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.712430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.333427 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.005 local terms energy: -150.764305 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.831 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -543.603059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.603059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.090713 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.114 local terms energy: -141.882519 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -611.905124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.905124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.453699 (E_RNA) where: Base-Base interactions energy: -441.998 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.157 local terms energy: -170.299233 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -607.727967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.727967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.913768 (E_RNA) where: Base-Base interactions energy: -444.631 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -163.281711 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -597.206737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.206737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.296265 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.138 local terms energy: -162.157738 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -585.851446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.851446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015526 (E_RNA) where: Base-Base interactions energy: -439.770 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.283 local terms energy: -145.962376 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -581.995923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.477454 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.022 local terms energy: -151.803943 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -563.274579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.274579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.893727 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.148 local terms energy: -146.294728 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -569.206923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.206923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963739 (E_RNA) where: Base-Base interactions energy: -413.370 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.014 local terms energy: -156.579435 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -553.245146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.245146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.563692 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.003 local terms energy: -127.442800 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -559.113257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.472178 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.042 local terms energy: -142.690648 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -546.605804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.605804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125174 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.047 local terms energy: -132.320070 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -617.532845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.532845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.945242 (E_RNA) where: Base-Base interactions energy: -456.065 where: short stacking energy: -175.700 Base-Backbone interact. energy: -0.041 local terms energy: -161.839074 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -598.857958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.857958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.015566 (E_RNA) where: Base-Base interactions energy: -434.253 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.041 local terms energy: -164.721047 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -601.444263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.444263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578670 (E_RNA) where: Base-Base interactions energy: -447.086 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.002 local terms energy: -154.491090 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -588.202567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.323939 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.015 local terms energy: -158.718585 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -584.570896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.570896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.757380 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.001 local terms energy: -148.072122 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -576.583488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.583488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.903236 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.016 local terms energy: -158.384264 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -575.954116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.954116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311405 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.022 local terms energy: -146.102769 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -567.092314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.092314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997920 (E_RNA) where: Base-Base interactions energy: -419.080 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.002 local terms energy: -148.915945 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.385 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: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -555.245070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.245070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.370789 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.003 local terms energy: -136.124260 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -556.445322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.445322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.021357 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.159 local terms energy: -136.767564 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -610.860379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.860379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.077293 (E_RNA) where: Base-Base interactions energy: -446.040 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.003 local terms energy: -165.034685 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -606.048608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.048608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.171476 (E_RNA) where: Base-Base interactions energy: -442.506 where: short stacking energy: -172.661 Base-Backbone interact. energy: -0.002 local terms energy: -163.663257 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -605.095492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.095492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.379974 (E_RNA) where: Base-Base interactions energy: -444.867 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.002 local terms energy: -160.510675 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -589.610328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.610328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.758025 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.158 local terms energy: -156.033917 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -583.837905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.837905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039859 (E_RNA) where: Base-Base interactions energy: -433.193 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.005 local terms energy: -150.841453 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -565.469582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940336 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.016 local terms energy: -137.516511 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -46.805 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: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -574.580358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.580358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862038 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.042 local terms energy: -143.812509 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -555.981601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.981601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.399671 (E_RNA) where: Base-Base interactions energy: -412.315 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.639 local terms energy: -143.446126 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -544.921945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.921945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.564790 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.044 local terms energy: -132.448268 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -558.220339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.220339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.393331 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.002 local terms energy: -132.562607 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -617.648989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.648989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.964327 (E_RNA) where: Base-Base interactions energy: -452.648 where: short stacking energy: -175.037 Base-Backbone interact. energy: -0.041 local terms energy: -165.309896 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -605.761316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.761316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.875940 (E_RNA) where: Base-Base interactions energy: -444.351 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.002 local terms energy: -161.522847 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -594.570357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.570357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664585 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.002 local terms energy: -158.090371 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -597.132705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.317429 (E_RNA) where: Base-Base interactions energy: -443.302 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.003 local terms energy: -154.012451 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -592.008185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.008185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195113 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.001 local terms energy: -159.370485 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -580.425262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.425262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.660243 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.001 local terms energy: -147.742861 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -568.856566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.856566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.270920 (E_RNA) where: Base-Base interactions energy: -430.561 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.025 local terms energy: -138.684735 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -550.059416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.059416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.696907 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.006 local terms energy: -139.853076 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -543.004143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.004143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.280700 (E_RNA) where: Base-Base interactions energy: -401.344 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.002 local terms energy: -142.663300 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -541.330993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.330993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783141 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.043 local terms energy: -135.223955 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -47.273 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: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -619.288500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.288500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.568833 (E_RNA) where: Base-Base interactions energy: -449.696 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.289 local terms energy: -169.634212 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -607.913438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.913438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.252613 (E_RNA) where: Base-Base interactions energy: -447.414 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.294 local terms energy: -161.082736 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -596.327323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.327323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.716312 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -175.296 Base-Backbone interact. energy: -0.243 local terms energy: -156.920669 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -580.556230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.556230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.785062 (E_RNA) where: Base-Base interactions energy: -422.680 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.005 local terms energy: -158.100658 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -592.219729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.219729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.458830 (E_RNA) where: Base-Base interactions energy: -427.524 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.000 local terms energy: -164.934145 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -573.267873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.267873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.853887 (E_RNA) where: Base-Base interactions energy: -426.524 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.001 local terms energy: -147.328295 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -574.587382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.058305 (E_RNA) where: Base-Base interactions energy: -416.382 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.129 local terms energy: -158.647459 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -553.488130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.488130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.194260 (E_RNA) where: Base-Base interactions energy: -416.445 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.002 local terms energy: -138.382223 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -541.944476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.944476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.214802 (E_RNA) where: Base-Base interactions energy: -403.665 where: short stacking energy: -151.392 Base-Backbone interact. energy: -0.244 local terms energy: -138.305813 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -539.702652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.702652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.217404 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.007 local terms energy: -137.879109 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -611.903956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.903956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.102124 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -175.235 Base-Backbone interact. energy: -0.000 local terms energy: -172.501326 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -611.624056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.624056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.776855 (E_RNA) where: Base-Base interactions energy: -450.237 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.000 local terms energy: -162.323488 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -601.756493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.756493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.993351 (E_RNA) where: Base-Base interactions energy: -440.600 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.001 local terms energy: -162.987836 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -589.245375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.245375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519525 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.001 local terms energy: -156.052271 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -584.305838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.305838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476177 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.004 local terms energy: -157.795514 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -573.037656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.037656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.558527 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.002 local terms energy: -147.031612 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -582.131009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.131009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.355912 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.285 local terms energy: -156.519393 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -555.272079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.272079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.163747 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.007 local terms energy: -134.354704 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -47.631 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: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -557.076398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.076398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.166956 (E_RNA) where: Base-Base interactions energy: -425.536 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.000 local terms energy: -132.630948 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -542.774630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.774630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.607435 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.101 local terms energy: -141.350335 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -46.530 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -611.330044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.330044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.732571 (E_RNA) where: Base-Base interactions energy: -445.775 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.156 local terms energy: -165.801301 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -601.578833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.578833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812631 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.139 local terms energy: -164.435980 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -51.567 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -600.729626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.729626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022939 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.001 local terms energy: -157.525869 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -591.490599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.490599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.854295 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -174.629 Base-Backbone interact. energy: -0.244 local terms energy: -153.502300 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -581.718863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.718863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981351 (E_RNA) where: Base-Base interactions energy: -426.871 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.001 local terms energy: -155.109558 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -577.390798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724129 (E_RNA) where: Base-Base interactions energy: -425.649 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.001 local terms energy: -152.073741 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.584 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -572.538329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.538329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.674360 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.180 local terms energy: -146.572237 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -568.966468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.966468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.316759 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -164.417 Base-Backbone interact. energy: 0.035 local terms energy: -146.456245 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -543.519818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.519818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.733855 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -150.747 Base-Backbone interact. energy: 2.347 local terms energy: -133.840318 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -547.817286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.817286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.327403 (E_RNA) where: Base-Base interactions energy: -404.905 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.006 local terms energy: -143.740269 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -607.537195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.537195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.763594 (E_RNA) where: Base-Base interactions energy: -451.689 where: short stacking energy: -178.020 Base-Backbone interact. energy: -0.001 local terms energy: -156.073356 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -606.746857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.746857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.991962 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.000 local terms energy: -165.733607 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -591.563736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.563736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.859091 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.275 local terms energy: -161.421427 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -598.041093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.262651 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.002 local terms energy: -161.269878 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -580.426913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.426913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.936117 (E_RNA) where: Base-Base interactions energy: -431.137 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.009 local terms energy: -151.759995 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -590.435172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751008 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.001 local terms energy: -159.129309 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -563.702001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.702001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.918563 (E_RNA) where: Base-Base interactions energy: -419.841 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.002 local terms energy: -145.407627 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -550.400351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.400351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.884762 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.004 local terms energy: -131.241274 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -559.452728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.452728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831847 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.005 local terms energy: -148.430325 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -48.783 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: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -557.768822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.768822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.047469 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.008 local terms energy: -133.344642 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -614.322651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.322651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.408019 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -176.412 Base-Backbone interact. energy: -0.001 local terms energy: -165.682881 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -595.486089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.664652 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.161 local terms energy: -161.172713 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -599.016249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.016249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337810 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.244 local terms energy: -162.206825 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -592.900167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.216334 (E_RNA) where: Base-Base interactions energy: -445.107 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.001 local terms energy: -148.108247 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -590.165513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.165513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.313186 (E_RNA) where: Base-Base interactions energy: -432.814 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.001 local terms energy: -157.497408 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -572.408728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.408728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.156268 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.012 local terms energy: -143.789077 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -568.602014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.602014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.925037 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.008 local terms energy: -152.584668 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -566.654051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.654051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879284 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.292 local terms energy: -145.907549 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.821 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -552.117819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.117819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.431842 (E_RNA) where: Base-Base interactions energy: -410.119 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.299 local terms energy: -142.014586 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -543.360089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.360089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.651917 (E_RNA) where: Base-Base interactions energy: -402.748 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.447 local terms energy: -140.456693 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -607.717909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.717909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.185051 (E_RNA) where: Base-Base interactions energy: -441.180 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.000 local terms energy: -167.004566 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -601.763931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877262 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.608 local terms energy: -164.669208 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -589.878862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.878862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137745 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.001 local terms energy: -158.149805 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -599.426134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.426134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085112 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.157 local terms energy: -161.342469 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -50.803 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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -590.152707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.152707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652675 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.416 local terms energy: -155.443481 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -572.287791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.287791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.525173 (E_RNA) where: Base-Base interactions energy: -417.941 where: short stacking energy: -152.675 Base-Backbone interact. energy: 0.125 local terms energy: -155.422780 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -560.590477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.999462 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.580 local terms energy: -141.027383 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -561.797643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.797643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.176789 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.159 local terms energy: -145.298717 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -561.123941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.123941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.531671 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -157.966 Base-Backbone interact. energy: 1.207 local terms energy: -146.372188 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -534.095182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.095182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.939417 (E_RNA) where: Base-Base interactions energy: -408.208 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.130 local terms energy: -126.601787 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -44.891 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -615.189424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.189424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.375752 (E_RNA) where: Base-Base interactions energy: -447.910 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.240 local terms energy: -167.224995 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -609.466349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.466349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.681967 (E_RNA) where: Base-Base interactions energy: -450.982 where: short stacking energy: -176.936 Base-Backbone interact. energy: -0.002 local terms energy: -158.697299 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -602.525307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.525307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.712584 (E_RNA) where: Base-Base interactions energy: -440.506 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.124 local terms energy: -162.082897 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.855 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: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -591.669044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.669044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.081104 (E_RNA) where: Base-Base interactions energy: -428.634 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.221 local terms energy: -163.226457 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -573.541794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.541794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.886182 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.001 local terms energy: -142.825540 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -580.031053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.031053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.282794 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.004 local terms energy: -152.682060 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -568.188871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.188871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599026 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.002 local terms energy: -141.989415 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -559.796663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.796663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.989824 (E_RNA) where: Base-Base interactions energy: -413.168 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.104 local terms energy: -146.718057 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -558.684123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.684123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.994229 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.157 local terms energy: -147.082352 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -547.820492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.335494 (E_RNA) where: Base-Base interactions energy: -413.310 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.003 local terms energy: -135.280877 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -608.985729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.985729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.494571 (E_RNA) where: Base-Base interactions energy: -447.111 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.018 local terms energy: -162.365851 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.446 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: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -601.661309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.661309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.852383 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.001 local terms energy: -160.787836 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -593.674435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.674435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043092 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.017 local terms energy: -156.046438 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -598.735292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.735292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.949748 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.001 local terms energy: -165.633401 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -582.377623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.807936 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.630 local terms energy: -153.415208 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -582.465760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.465760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.692051 (E_RNA) where: Base-Base interactions energy: -435.288 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.001 local terms energy: -147.403372 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -584.122120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.122120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515556 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.293 local terms energy: -157.744078 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -563.716664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.716664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036658 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.026 local terms energy: -142.573639 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -550.586664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.586664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.134514 (E_RNA) where: Base-Base interactions energy: -418.847 where: short stacking energy: -156.499 Base-Backbone interact. energy: 0.077 local terms energy: -133.082253 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -546.130438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.130438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.397535 (E_RNA) where: Base-Base interactions energy: -404.691 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.002 local terms energy: -141.705116 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -48.965 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: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -610.222069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.222069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.316209 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.238 local terms energy: -171.632489 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -600.640419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.640419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015957 (E_RNA) where: Base-Base interactions energy: -442.898 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.044 local terms energy: -158.074532 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -48.113 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: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -595.822638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.248334 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.002 local terms energy: -161.634212 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -592.421323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568840 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.000 local terms energy: -154.101280 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -580.526479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.526479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236037 (E_RNA) where: Base-Base interactions energy: -431.447 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.000 local terms energy: -149.884047 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -578.861150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057146 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.157 local terms energy: -142.996806 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -573.386873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.386873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329895 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.029 local terms energy: -146.046933 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -556.498364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.498364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.793271 (E_RNA) where: Base-Base interactions energy: -416.670 where: short stacking energy: -158.831 Base-Backbone interact. energy: 4.442 local terms energy: -144.565665 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -558.451110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.451110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.254679 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.577 local terms energy: -151.220656 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.486 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -544.912102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.912102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.657892 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.005 local terms energy: -132.675474 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -47.234 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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -612.364388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.364388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.437776 (E_RNA) where: Base-Base interactions energy: -443.930 where: short stacking energy: -174.425 Base-Backbone interact. energy: -0.575 local terms energy: -167.932631 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -609.232862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.232862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662375 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.000 local terms energy: -164.033427 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -601.091521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.091521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.375989 (E_RNA) where: Base-Base interactions energy: -438.816 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.001 local terms energy: -162.559716 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -592.509614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.509614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337956 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.001 local terms energy: -163.775266 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -581.595713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.595713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.783473 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.041 local terms energy: -156.545907 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -582.594116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.594116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.102743 (E_RNA) where: Base-Base interactions energy: -422.313 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.000 local terms energy: -160.789287 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -557.399905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.399905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793705 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.020 local terms energy: -137.387803 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -568.412887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.412887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.844177 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.166 local terms energy: -157.624806 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -545.195866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.195866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.558066 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.014 local terms energy: -144.130374 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -543.536460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.536460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.254155 (E_RNA) where: Base-Base interactions energy: -410.486 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.008 local terms energy: -133.760402 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -46.256 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: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -612.341579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.341579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.435223 (E_RNA) where: Base-Base interactions energy: -443.187 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.123 local terms energy: -169.125715 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -601.483587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.483587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643994 (E_RNA) where: Base-Base interactions energy: -443.899 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.000 local terms energy: -158.080452 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -612.792186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.792186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.510975 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -175.235 Base-Backbone interact. energy: -0.239 local terms energy: -169.842347 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -52.360 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -593.318964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.318964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.763528 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.001 local terms energy: -161.593216 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -49.873 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: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -581.603458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.603458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.585399 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.042 local terms energy: -154.152457 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -574.365174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.365174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.635200 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.003 local terms energy: -153.342749 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -576.528036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039791 (E_RNA) where: Base-Base interactions energy: -424.364 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.588 local terms energy: -152.087201 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -556.243253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550037 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.002 local terms energy: -141.974604 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -47.976 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -561.765968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.765968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.346497 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.239 local terms energy: -140.325751 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -45.860 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -548.963080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.963080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.492496 (E_RNA) where: Base-Base interactions energy: -422.808 where: short stacking energy: -170.382 Base-Backbone interact. energy: 0.410 local terms energy: -127.094651 where: bonds (distance) C4'-P energy: -3.094 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -48.720 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -613.223082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.223082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.341689 (E_RNA) where: Base-Base interactions energy: -449.229 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.000 local terms energy: -164.112600 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -609.068530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.068530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.366272 (E_RNA) where: Base-Base interactions energy: -440.283 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.001 local terms energy: -169.083158 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -595.701111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.701111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061590 (E_RNA) where: Base-Base interactions energy: -433.580 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.159 local terms energy: -162.322802 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -592.675529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.675529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.808441 (E_RNA) where: Base-Base interactions energy: -436.625 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.003 local terms energy: -157.151950 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -600.081182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210969 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.238 local terms energy: -168.316025 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -563.790529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012797 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.242 local terms energy: -152.248880 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -570.308218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.308218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.031183 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.013 local terms energy: -147.013604 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -50.973 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -550.105195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.105195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.346584 (E_RNA) where: Base-Base interactions energy: -409.524 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.002 local terms energy: -140.893978 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -534.098775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.098775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414510 (E_RNA) where: Base-Base interactions energy: -410.375 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.015 local terms energy: -124.024722 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -548.367487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.367487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.826317 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.329 local terms energy: -145.190039 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -48.447 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: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -605.600977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.037059 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.000 local terms energy: -163.633445 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -611.563892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.563892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.062649 (E_RNA) where: Base-Base interactions energy: -447.448 where: short stacking energy: -176.688 Base-Backbone interact. energy: -0.001 local terms energy: -164.613356 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -599.754926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.754926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.133143 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.008 local terms energy: -163.793386 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.829 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -591.585779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.585779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.811882 (E_RNA) where: Base-Base interactions energy: -432.505 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.001 local terms energy: -162.064998 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.758 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -586.285534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.285534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.698034 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.011 local terms energy: -146.743847 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -576.271760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.271760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.705499 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.001 local terms energy: -149.886706 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -568.961905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.961905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.275172 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.043 local terms energy: -146.264116 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -49.828 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: 414 Temperature: 1.250000 Total energy: -558.129030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.129030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478090 (E_RNA) where: Base-Base interactions energy: -419.827 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.173 local terms energy: -138.691448 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -543.146289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.146289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.599484 (E_RNA) where: Base-Base interactions energy: -399.757 where: short stacking energy: -147.668 Base-Backbone interact. energy: -0.591 local terms energy: -143.251658 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -531.337923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.337923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.690754 (E_RNA) where: Base-Base interactions energy: -401.592 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.012 local terms energy: -130.086722 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -608.519867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.519867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.658044 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.156 local terms energy: -165.105575 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -599.884280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.884280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.965963 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.002 local terms energy: -162.219628 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -592.091797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.091797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503761 (E_RNA) where: Base-Base interactions energy: -438.619 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.001 local terms energy: -154.135829 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -593.510026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.510026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.838604 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.043 local terms energy: -161.033511 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -594.115072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603038 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.043 local terms energy: -156.210382 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -581.608136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.326415 (E_RNA) where: Base-Base interactions energy: -428.960 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.001 local terms energy: -153.365204 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -581.695700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195572 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -166.355 Base-Backbone interact. energy: 0.249 local terms energy: -153.242857 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -559.329459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544910 (E_RNA) where: Base-Base interactions energy: -418.055 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.015 local terms energy: -141.923117 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -550.934438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.934438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.640130 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.104 local terms energy: -133.203853 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -47.196 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -525.474238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.474238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.100690 (E_RNA) where: Base-Base interactions energy: -406.037 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.005 local terms energy: -120.059398 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -613.822481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.822481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.053931 (E_RNA) where: Base-Base interactions energy: -448.168 where: short stacking energy: -179.469 Base-Backbone interact. energy: -0.003 local terms energy: -165.882383 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -596.059043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.059043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.504855 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.076 local terms energy: -159.750450 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -593.024695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242159 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.124 local terms energy: -164.473624 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -582.960858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.354894 (E_RNA) where: Base-Base interactions energy: -435.675 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.123 local terms energy: -149.639997 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -585.278854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.278854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.778568 (E_RNA) where: Base-Base interactions energy: -434.258 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.123 local terms energy: -151.877893 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -573.225981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.225981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.478164 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.001 local terms energy: -146.278739 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -561.155379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.155379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.564013 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.618 local terms energy: -149.390594 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -553.837182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.248479 (E_RNA) where: Base-Base interactions energy: -410.020 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.239 local terms energy: -143.989521 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -529.574891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.574891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.804184 (E_RNA) where: Base-Base interactions energy: -400.370 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.003 local terms energy: -129.431423 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -548.256319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.256319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.311045 (E_RNA) where: Base-Base interactions energy: -415.334 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.002 local terms energy: -132.975448 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -605.391453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.391453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.581025 (E_RNA) where: Base-Base interactions energy: -441.093 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.001 local terms energy: -164.486620 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -602.719884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.719884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.975075 (E_RNA) where: Base-Base interactions energy: -439.717 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.001 local terms energy: -163.257638 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.770 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -595.465693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.465693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.610138 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.000 local terms energy: -159.580630 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -589.352308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.352308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.423795 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.001 local terms energy: -163.568242 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -584.576440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.576440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770104 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.010 local terms energy: -145.545962 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -577.170046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.170046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.548271 (E_RNA) where: Base-Base interactions energy: -431.325 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.023 local terms energy: -146.200109 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -564.479723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.479723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.691967 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.386 local terms energy: -143.418206 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -564.953126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.953126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.324593 (E_RNA) where: Base-Base interactions energy: -417.977 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.013 local terms energy: -147.334295 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -49.150 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: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -539.868877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.868877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.463676 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.016 local terms energy: -127.764684 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -564.085598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.085598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.542435 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.001 local terms energy: -142.563106 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -607.058281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.058281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134671 (E_RNA) where: Base-Base interactions energy: -444.713 where: short stacking energy: -174.639 Base-Backbone interact. energy: -0.000 local terms energy: -162.421638 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -603.133303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.133303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.331536 (E_RNA) where: Base-Base interactions energy: -440.466 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.123 local terms energy: -162.742244 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -600.490751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.490751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.767753 (E_RNA) where: Base-Base interactions energy: -444.588 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.001 local terms energy: -156.179232 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -598.687473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.687473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.972119 (E_RNA) where: Base-Base interactions energy: -444.574 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.017 local terms energy: -154.380486 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -576.131085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.131085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.325122 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.003 local terms energy: -148.994364 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -576.182737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756839 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.041 local terms energy: -151.579539 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -571.918190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.918190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824286 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -159.518 Base-Backbone interact. energy: -0.002 local terms energy: -152.616134 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -564.549580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.549580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832864 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.001 local terms energy: -142.441959 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -47.098 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -556.572947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.572947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.149182 (E_RNA) where: Base-Base interactions energy: -410.286 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.007 local terms energy: -147.166657 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -554.227071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.227071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378157 (E_RNA) where: Base-Base interactions energy: -411.496 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.000 local terms energy: -142.881639 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -614.904975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.904975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.956509 (E_RNA) where: Base-Base interactions energy: -454.624 where: short stacking energy: -176.455 Base-Backbone interact. energy: -0.002 local terms energy: -160.374866 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -604.856252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.856252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.162616 (E_RNA) where: Base-Base interactions energy: -446.583 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.042 local terms energy: -158.538136 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -601.415812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.415812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640144 (E_RNA) where: Base-Base interactions energy: -439.895 where: short stacking energy: -168.694 Base-Backbone interact. energy: -0.000 local terms energy: -161.744613 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -594.923737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.923737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.160776 (E_RNA) where: Base-Base interactions energy: -442.453 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.006 local terms energy: -152.839308 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -580.229063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.229063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.245186 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.189 local terms energy: -149.754660 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -581.483050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.483050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.527071 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.002 local terms energy: -163.063452 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -563.486420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.486420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.978387 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.004 local terms energy: -152.931503 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -49.255 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -558.456200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.456200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.708970 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.000 local terms energy: -152.360312 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -557.519047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.519047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.687590 (E_RNA) where: Base-Base interactions energy: -416.274 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.005 local terms energy: -141.408373 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -48.548 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: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -535.079401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.079401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.808389 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.133 local terms energy: -136.085704 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -606.717100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.717100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.909318 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.002 local terms energy: -168.692910 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -612.756487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.756487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.039237 (E_RNA) where: Base-Base interactions energy: -450.783 where: short stacking energy: -176.325 Base-Backbone interact. energy: -0.280 local terms energy: -161.976601 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -595.444664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.444664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580866 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.575 local terms energy: -156.282669 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -588.600480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.600480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.960439 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.003 local terms energy: -154.820320 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -587.085353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.085353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.418538 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.001 local terms energy: -154.408636 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -579.200547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.525215 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.182 local terms energy: -151.230810 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -558.138976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.120168 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.042 local terms energy: -147.132501 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -48.270 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: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -571.308720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767055 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.003 local terms energy: -151.290334 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -564.545119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.545119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.721721 (E_RNA) where: Base-Base interactions energy: -427.779 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.003 local terms energy: -137.684039 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -548.038469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.038469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615748 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.001 local terms energy: -139.392383 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -611.783405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.783405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.894484 (E_RNA) where: Base-Base interactions energy: -455.229 where: short stacking energy: -175.562 Base-Backbone interact. energy: -0.001 local terms energy: -157.717255 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -602.752469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.893285 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.163 local terms energy: -162.825912 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -592.325202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.325202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.521994 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.584 local terms energy: -158.508588 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -593.493170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.493170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.703031 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.001 local terms energy: -160.013886 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -588.722407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.722407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.196608 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.157 local terms energy: -159.111807 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -574.724510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.724510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.450975 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.368 local terms energy: -152.436951 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -573.859133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.859133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419099 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.003 local terms energy: -144.630794 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -46.769 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: 421 Temperature: 1.250000 Total energy: -553.327584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.327584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773050 (E_RNA) where: Base-Base interactions energy: -424.192 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.001 local terms energy: -133.967165 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -552.013939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.013939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.921865 (E_RNA) where: Base-Base interactions energy: -409.073 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.150 local terms energy: -143.698566 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.590 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -553.123276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.462404 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.003 local terms energy: -144.900789 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -613.242776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.242776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.467138 (E_RNA) where: Base-Base interactions energy: -449.259 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.296 local terms energy: -163.912076 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -601.872726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.872726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132155 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.057 local terms energy: -159.876533 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -596.976861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.976861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.328152 (E_RNA) where: Base-Base interactions energy: -435.049 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.003 local terms energy: -162.771335 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -586.216098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.448585 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -170.427 Base-Backbone interact. energy: 0.534 local terms energy: -150.971773 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -588.644884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.644884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.787852 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.007 local terms energy: -150.783058 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -587.789345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.789345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.300782 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.001 local terms energy: -158.663006 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -551.285238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.285238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795805 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -155.631 Base-Backbone interact. energy: 1.917 local terms energy: -144.994176 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -565.696525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.696525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.059456 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.230 local terms energy: -137.026716 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -555.882996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.882996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.587468 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.010 local terms energy: -146.714574 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.099 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: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -554.841892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.841892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.395320 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.001 local terms energy: -126.984498 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -8.340 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -618.520806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.520806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.721325 (E_RNA) where: Base-Base interactions energy: -451.334 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.003 local terms energy: -168.483961 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -605.855294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.855294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.202267 (E_RNA) where: Base-Base interactions energy: -436.001 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.000 local terms energy: -170.779897 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -591.113892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.113892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350010 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.001 local terms energy: -158.000638 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -590.368991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.368991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.697168 (E_RNA) where: Base-Base interactions energy: -434.619 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.018 local terms energy: -156.059808 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -582.289647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.485717 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -164.409 Base-Backbone interact. energy: 1.222 local terms energy: -164.216273 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -581.571112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.207851 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.002 local terms energy: -146.607530 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.954 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: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -557.245462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.245462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.829234 (E_RNA) where: Base-Base interactions energy: -415.033 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.008 local terms energy: -142.788361 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -47.003 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: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -556.574281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.574281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.065751 (E_RNA) where: Base-Base interactions energy: -415.235 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.425 local terms energy: -141.405828 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -560.420783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.420783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.632918 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.009 local terms energy: -142.001864 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -550.726774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.726774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.231416 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.533 local terms energy: -140.044125 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.698 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: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -609.979404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.979404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.439962 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.281 local terms energy: -172.188484 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -601.739308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.382201 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -173.174 Base-Backbone interact. energy: -0.000 local terms energy: -163.847490 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -49.810 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: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -599.880952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.880952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.380796 (E_RNA) where: Base-Base interactions energy: -443.491 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.043 local terms energy: -157.997493 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -591.398556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693012 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.240 local terms energy: -155.709936 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -567.640211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.640211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.046561 (E_RNA) where: Base-Base interactions energy: -428.965 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.008 local terms energy: -139.074388 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -582.078715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.078715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280718 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.332 local terms energy: -153.977914 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -571.087735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.413835 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.005 local terms energy: -147.415884 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -49.428 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: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -555.206948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.206948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.868288 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.639 local terms energy: -136.197136 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -46.008 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: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -552.284211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.284211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.657908 (E_RNA) where: Base-Base interactions energy: -408.457 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.054 local terms energy: -144.146550 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -550.506938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.506938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.821647 (E_RNA) where: Base-Base interactions energy: -407.720 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.000 local terms energy: -143.101696 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -609.102559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.102559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.236064 (E_RNA) where: Base-Base interactions energy: -445.506 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.001 local terms energy: -163.728484 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -607.342011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.342011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.550597 (E_RNA) where: Base-Base interactions energy: -445.831 where: short stacking energy: -175.203 Base-Backbone interact. energy: -0.000 local terms energy: -161.718861 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -583.867164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.867164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146445 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.243 local terms energy: -146.877644 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -601.170760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.170760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.409909 (E_RNA) where: Base-Base interactions energy: -440.549 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.001 local terms energy: -160.860313 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -583.149512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.149512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499921 (E_RNA) where: Base-Base interactions energy: -427.147 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.001 local terms energy: -157.003074 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -583.097807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.097807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.438819 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.043 local terms energy: -155.687865 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.589 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: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -568.804826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.409451 (E_RNA) where: Base-Base interactions energy: -410.901 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.001 local terms energy: -158.705091 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -561.939574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.472675 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.290 local terms energy: -148.289640 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -549.758679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.758679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.461093 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.015 local terms energy: -135.848545 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -549.854560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.147920 (E_RNA) where: Base-Base interactions energy: -407.452 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.291 local terms energy: -142.405038 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.616 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -607.064981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.064981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.267162 (E_RNA) where: Base-Base interactions energy: -445.773 where: short stacking energy: -177.159 Base-Backbone interact. energy: -0.000 local terms energy: -161.493965 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -50.194 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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -599.243692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293598 (E_RNA) where: Base-Base interactions energy: -443.025 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.004 local terms energy: -156.757076 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -598.797635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.797635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622738 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.015 local terms energy: -160.856584 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -590.517775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.517775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788243 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.000 local terms energy: -152.950463 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -591.061019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398831 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.008 local terms energy: -166.887888 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -576.754448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.754448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280905 (E_RNA) where: Base-Base interactions energy: -429.970 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.002 local terms energy: -147.426462 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -576.598364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.855067 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.283 local terms energy: -149.684376 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.357 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: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -551.466009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.466009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.882279 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.002 local terms energy: -148.549711 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -565.959349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.959349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.128103 (E_RNA) where: Base-Base interactions energy: -423.350 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.413 local terms energy: -143.567666 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -556.917425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.917425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.009965 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.124 local terms energy: -141.504958 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -46.228 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: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -612.072403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.072403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.383124 (E_RNA) where: Base-Base interactions energy: -445.898 where: short stacking energy: -173.124 Base-Backbone interact. energy: -0.001 local terms energy: -167.525025 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -607.336597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.336597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.770736 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.158 local terms energy: -163.681737 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -596.431512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.431512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.822900 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.002 local terms energy: -151.094187 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -581.943512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.191560 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.001 local terms energy: -164.374003 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -580.309468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641338 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.005 local terms energy: -155.035765 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -585.552413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.552413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.257960 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.043 local terms energy: -157.721655 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.191 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: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -574.726206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.726206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033788 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.009 local terms energy: -157.556911 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -569.479297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.479297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.098101 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.002 local terms energy: -143.515341 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -542.457779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.457779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.970939 (E_RNA) where: Base-Base interactions energy: -407.518 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.006 local terms energy: -135.446896 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -48.506 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: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -552.749542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.749542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.124775 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.004 local terms energy: -131.829847 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -603.850772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.850772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902434 (E_RNA) where: Base-Base interactions energy: -445.642 where: short stacking energy: -173.550 Base-Backbone interact. energy: -0.003 local terms energy: -158.496890 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -606.135783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.135783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.367853 (E_RNA) where: Base-Base interactions energy: -444.447 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.004 local terms energy: -161.917091 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -599.244625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.648360 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.001 local terms energy: -159.515550 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -575.224352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577744 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.016 local terms energy: -152.791318 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -583.765678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.765678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.223167 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.001 local terms energy: -151.817652 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -590.045518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.045518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630297 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.003 local terms energy: -160.093366 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -571.251478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.251478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.674207 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.651 local terms energy: -146.556394 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -551.131546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.131546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.300194 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.245 local terms energy: -137.780055 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -550.847345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.847345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.241127 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.007 local terms energy: -135.770101 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -557.839608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.839608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.543512 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.004 local terms energy: -149.530403 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -612.837955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.837955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.076887 (E_RNA) where: Base-Base interactions energy: -448.794 where: short stacking energy: -178.645 Base-Backbone interact. energy: -0.157 local terms energy: -164.769531 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -606.244086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.244086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.557236 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.008 local terms energy: -166.420281 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -597.346769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.346769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.532797 (E_RNA) where: Base-Base interactions energy: -446.183 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.123 local terms energy: -151.827337 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -591.489572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.489572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.641729 (E_RNA) where: Base-Base interactions energy: -442.734 where: short stacking energy: -174.456 Base-Backbone interact. energy: -0.009 local terms energy: -149.006898 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -578.245561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.245561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.249514 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.001 local terms energy: -148.580518 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.013 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -584.208969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.208969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.367862 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.001 local terms energy: -166.619762 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -569.786173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.786173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.047966 (E_RNA) where: Base-Base interactions energy: -423.949 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.004 local terms energy: -146.095410 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -567.325486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.325486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921258 (E_RNA) where: Base-Base interactions energy: -422.389 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.123 local terms energy: -146.330536 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -548.761941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.761941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.058909 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.009 local terms energy: -133.551827 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -548.491553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.491553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.930519 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.001 local terms energy: -148.031234 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -605.283245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.283245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.350768 (E_RNA) where: Base-Base interactions energy: -446.715 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.001 local terms energy: -158.635000 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -602.870611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970336 (E_RNA) where: Base-Base interactions energy: -447.130 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.002 local terms energy: -156.435385 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -607.652660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.652660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.474313 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.001 local terms energy: -164.169643 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -50.901 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: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -593.167926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529095 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.001 local terms energy: -162.105988 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -592.903015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.903015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.397353 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.174 local terms energy: -165.386346 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.568 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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -576.536274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041672 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.247 local terms energy: -156.200736 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -583.560652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.560652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.858355 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.575 local terms energy: -153.884109 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -565.047322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.047322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.251836 (E_RNA) where: Base-Base interactions energy: -407.509 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.009 local terms energy: -157.733484 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -555.867956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.867956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.067217 (E_RNA) where: Base-Base interactions energy: -405.670 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.003 local terms energy: -151.856673 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -550.274065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.274065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.899762 (E_RNA) where: Base-Base interactions energy: -412.451 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.003 local terms energy: -138.446142 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -603.509288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.509288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640504 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -165.804 Base-Backbone interact. energy: -1.319 local terms energy: -160.871163 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -49.898 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -606.723848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.723848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.999705 (E_RNA) where: Base-Base interactions energy: -439.453 where: short stacking energy: -171.469 Base-Backbone interact. energy: -1.021 local terms energy: -166.526420 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -599.050524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.050524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361598 (E_RNA) where: Base-Base interactions energy: -443.140 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.001 local terms energy: -156.220643 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.266 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: 431 Temperature: 1.050000 Total energy: -588.489562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.489562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.613381 (E_RNA) where: Base-Base interactions energy: -433.091 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.001 local terms energy: -155.546961 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -582.782184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.782184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.173141 (E_RNA) where: Base-Base interactions energy: -426.809 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.008 local terms energy: -156.355777 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -573.458987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.554786 (E_RNA) where: Base-Base interactions energy: -426.040 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.013 local terms energy: -147.501977 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -575.783696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.783696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.313966 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.000 local terms energy: -157.086428 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -567.949774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.949774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.736292 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.024 local terms energy: -150.428738 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -560.204674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.204674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.625413 (E_RNA) where: Base-Base interactions energy: -416.394 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.031 local terms energy: -144.200291 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -545.048775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.048775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.108988 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.159 local terms energy: -134.055643 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -603.584057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.584057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.769575 (E_RNA) where: Base-Base interactions energy: -442.499 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.046 local terms energy: -161.224925 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -600.863168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.863168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586255 (E_RNA) where: Base-Base interactions energy: -437.244 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.001 local terms energy: -164.341159 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -590.829419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052888 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.001 local terms energy: -151.096635 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -589.818965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.818965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047967 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -168.556 Base-Backbone interact. energy: 1.463 local terms energy: -159.398572 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -567.864179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.864179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439828 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.015 local terms energy: -149.900031 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -47.997 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -565.445689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.445689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.558069 (E_RNA) where: Base-Base interactions energy: -425.666 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.009 local terms energy: -139.883119 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -567.005041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.005041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727623 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.157 local terms energy: -146.002901 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -52.093 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: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -567.698338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.698338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.895178 (E_RNA) where: Base-Base interactions energy: -415.029 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.165 local terms energy: -152.701215 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -546.315188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.315188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.980388 (E_RNA) where: Base-Base interactions energy: -404.547 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.001 local terms energy: -142.431757 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -46.230 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -540.044936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.044936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.514441 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.448 local terms energy: -141.148567 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -605.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.157436 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.036 local terms energy: -167.177476 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -613.062082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.062082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.364941 (E_RNA) where: Base-Base interactions energy: -450.629 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.003 local terms energy: -162.732911 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -591.415574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.415574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.680295 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.000 local terms energy: -156.654629 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -592.191027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.191027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.344489 (E_RNA) where: Base-Base interactions energy: -437.731 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.001 local terms energy: -155.002873 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -567.276342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.276342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.862241 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.002 local terms energy: -150.620785 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -46.690 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -577.193620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918574 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.002 local terms energy: -146.868328 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -50.967 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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -567.626822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979147 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -155.362 Base-Backbone interact. energy: -0.001 local terms energy: -149.615620 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -564.741160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.741160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.291148 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.213 local terms energy: -133.893901 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -47.946 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: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -554.288821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.288821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.587017 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.247 local terms energy: -145.775027 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -537.653252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.653252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.309654 (E_RNA) where: Base-Base interactions energy: -420.326 where: short stacking energy: -163.369 Base-Backbone interact. energy: 3.040 local terms energy: -121.596114 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -608.397235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.397235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.587237 (E_RNA) where: Base-Base interactions energy: -447.864 where: short stacking energy: -176.905 Base-Backbone interact. energy: -0.001 local terms energy: -160.721718 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -604.750055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.750055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.117758 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -171.292 Base-Backbone interact. energy: 1.544 local terms energy: -162.640465 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -51.068 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: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -599.982047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251471 (E_RNA) where: Base-Base interactions energy: -443.372 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.002 local terms energy: -157.678389 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -594.336551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.336551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.781130 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -172.552 Base-Backbone interact. energy: -0.003 local terms energy: -157.665712 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.721 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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -584.724796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.724796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.969738 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.044 local terms energy: -146.265476 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -561.261688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.681710 (E_RNA) where: Base-Base interactions energy: -415.574 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.059 local terms energy: -146.048800 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -577.686427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.686427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.034132 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.003 local terms energy: -151.934133 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -569.359115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.359115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.569988 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.004 local terms energy: -140.077811 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -559.845828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.162568 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.003 local terms energy: -150.311437 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -549.274623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.274623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.816404 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.076 local terms energy: -126.322592 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -604.426117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.426117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.891584 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.001 local terms energy: -170.079608 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -603.696468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.696468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.784475 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.000 local terms energy: -162.634851 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -600.065361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.203798 (E_RNA) where: Base-Base interactions energy: -436.631 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.011 local terms energy: -163.561458 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -592.059223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.157083 (E_RNA) where: Base-Base interactions energy: -435.476 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.001 local terms energy: -156.679512 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -578.153577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365586 (E_RNA) where: Base-Base interactions energy: -421.695 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.042 local terms energy: -156.628279 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -581.040586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.040586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.313231 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.001 local terms energy: -156.088930 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -565.562222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.562222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.516167 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.001 local terms energy: -149.324356 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.044 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -564.429361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702730 (E_RNA) where: Base-Base interactions energy: -423.679 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.002 local terms energy: -141.021629 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -563.967623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.967623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086821 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.205 local terms energy: -141.600939 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -553.880677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.880677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.262330 (E_RNA) where: Base-Base interactions energy: -407.196 where: short stacking energy: -152.641 Base-Backbone interact. energy: -0.004 local terms energy: -147.061633 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -611.541063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.541063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.903318 (E_RNA) where: Base-Base interactions energy: -451.669 where: short stacking energy: -176.364 Base-Backbone interact. energy: -0.001 local terms energy: -160.233661 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -52.567 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: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -608.751639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.751639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.476203 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.280 local terms energy: -166.794229 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -594.015334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.015334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.237405 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.081 local terms energy: -155.053778 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -599.119517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.119517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.457370 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.002 local terms energy: -161.442925 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -582.989767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.989767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.092100 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.007 local terms energy: -153.996663 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -565.968377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.968377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.887900 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.542 local terms energy: -148.974675 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -44.666 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: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -564.730698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.730698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402077 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.002 local terms energy: -143.328680 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -46.133 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -560.069834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.854598 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.006 local terms energy: -155.504857 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -49.952 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -555.004015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.585417 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.002 local terms energy: -143.914496 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -542.266903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.266903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.943386 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.001 local terms energy: -135.716994 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -611.870913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.870913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.912213 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.003 local terms energy: -171.797612 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -597.991909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.991909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.273403 (E_RNA) where: Base-Base interactions energy: -444.136 where: short stacking energy: -176.455 Base-Backbone interact. energy: -0.083 local terms energy: -154.054562 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -48.999 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: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -597.046337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.046337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.842103 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.001 local terms energy: -167.790763 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -51.868 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: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -589.419188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.482093 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.003 local terms energy: -150.489968 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -584.240304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.240304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.639188 (E_RNA) where: Base-Base interactions energy: -438.186 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.005 local terms energy: -146.448356 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -570.940018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.115565 (E_RNA) where: Base-Base interactions energy: -425.817 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.003 local terms energy: -146.296256 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -51.168 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: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -568.450693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.450693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985766 (E_RNA) where: Base-Base interactions energy: -421.975 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.001 local terms energy: -148.403027 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -560.841015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.841015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390523 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.005 local terms energy: -133.889477 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -47.901 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: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -562.410395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.410395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.745187 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.001 local terms energy: -147.127069 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -551.662279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870384 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.159 local terms energy: -134.208619 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -604.890312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.890312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.258230 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.007 local terms energy: -168.075201 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -49.013 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: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -605.853654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.853654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.209981 (E_RNA) where: Base-Base interactions energy: -448.047 where: short stacking energy: -172.943 Base-Backbone interact. energy: -0.122 local terms energy: -158.041495 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -52.907 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -605.028256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.028256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.299675 (E_RNA) where: Base-Base interactions energy: -445.072 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.416 local terms energy: -159.812183 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -586.186763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.186763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.295988 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.242 local terms energy: -150.991975 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -582.203215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.203215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293908 (E_RNA) where: Base-Base interactions energy: -428.430 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.041 local terms energy: -153.822762 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -575.126970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.636026 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.003 local terms energy: -159.901490 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -574.097798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.097798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.404349 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.001 local terms energy: -149.260669 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -565.336263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.336263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793208 (E_RNA) where: Base-Base interactions energy: -412.187 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.000 local terms energy: -153.605901 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.352 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -560.202638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.202638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.559134 (E_RNA) where: Base-Base interactions energy: -406.665 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.004 local terms energy: -153.890762 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -545.737085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.737085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.804011 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.001 local terms energy: -142.742693 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.143 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: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -608.866957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.866957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.009050 (E_RNA) where: Base-Base interactions energy: -444.849 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.001 local terms energy: -164.159320 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -608.410419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.023582 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.001 local terms energy: -169.689555 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -53.082 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: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -603.154248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.154248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.378811 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.280 local terms energy: -166.625298 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -591.762082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.762082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.842494 (E_RNA) where: Base-Base interactions energy: -435.492 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.000 local terms energy: -156.350673 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -594.108545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.282564 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.579 local terms energy: -162.380200 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -571.724012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.946416 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.006 local terms energy: -145.554625 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -573.290097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.290097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485011 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.001 local terms energy: -142.782049 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -559.580060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.580060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.979664 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.003 local terms energy: -138.438676 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -46.380 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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -547.179615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.179615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.613829 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -155.699 Base-Backbone interact. energy: 0.233 local terms energy: -144.411840 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -541.732918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.732918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.925181 (E_RNA) where: Base-Base interactions energy: -416.230 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.021 local terms energy: -125.674832 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -604.458761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.458761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.619299 (E_RNA) where: Base-Base interactions energy: -447.960 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.164 local terms energy: -156.494410 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -609.169710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.169710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.813479 (E_RNA) where: Base-Base interactions energy: -445.618 where: short stacking energy: -173.652 Base-Backbone interact. energy: -0.001 local terms energy: -164.193924 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.365 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: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -599.319512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608413 (E_RNA) where: Base-Base interactions energy: -447.224 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.290 local terms energy: -154.161584 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -585.856554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.969431 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.002 local terms energy: -151.508106 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -588.523625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.633689 (E_RNA) where: Base-Base interactions energy: -435.394 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.003 local terms energy: -153.289716 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -591.693727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.693727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176653 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.001 local terms energy: -162.046709 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.502 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: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -565.421580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.939121 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.122 local terms energy: -150.187658 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -560.435010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.435010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.027384 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.002 local terms energy: -139.039766 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -549.899277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.899277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250632 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.329 local terms energy: -152.395548 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -538.650432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.650432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.969585 (E_RNA) where: Base-Base interactions energy: -411.524 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.020 local terms energy: -127.425728 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -603.115554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.115554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.348151 (E_RNA) where: Base-Base interactions energy: -444.784 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.284 local terms energy: -158.280328 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -615.073187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.073187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.996986 (E_RNA) where: Base-Base interactions energy: -448.474 where: short stacking energy: -175.663 Base-Backbone interact. energy: -0.238 local terms energy: -167.284325 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -590.918717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.918717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.270564 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.194 local terms energy: -155.410431 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -589.624690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839524 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.001 local terms energy: -151.405961 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -569.093858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.513680 (E_RNA) where: Base-Base interactions energy: -427.206 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.043 local terms energy: -142.264484 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -576.074360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.074360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.505299 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.001 local terms energy: -154.232573 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.567 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -569.059956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.059956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.201041 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.165 local terms energy: -147.607177 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -559.804525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.804525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.314288 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.007 local terms energy: -141.173155 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -49.193 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: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -556.305305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.305305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.833850 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.003 local terms energy: -142.362236 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -539.549472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.549472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.060117 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.008 local terms energy: -134.103298 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -616.629158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.629158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.005530 (E_RNA) where: Base-Base interactions energy: -453.388 where: short stacking energy: -179.013 Base-Backbone interact. energy: -0.001 local terms energy: -163.616276 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.272 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -607.264105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.264105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.447371 (E_RNA) where: Base-Base interactions energy: -445.915 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.000 local terms energy: -161.645735 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -600.273114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.273114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.600654 (E_RNA) where: Base-Base interactions energy: -437.519 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.300 local terms energy: -163.027657 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -592.248157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.248157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.374932 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.001 local terms energy: -153.152529 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -581.182967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.182967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.509645 (E_RNA) where: Base-Base interactions energy: -421.695 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.001 local terms energy: -159.813766 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -580.523517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.523517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688157 (E_RNA) where: Base-Base interactions energy: -436.751 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.048 local terms energy: -143.888914 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -561.568132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.568132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827837 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.001 local terms energy: -142.794037 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -48.859 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: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -568.673103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107764 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.217 local terms energy: -157.026702 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -557.578836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.578836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.959045 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.290 local terms energy: -135.527883 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -547.655707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.655707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.826227 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.005 local terms energy: -132.892131 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -610.652287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.652287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.062267 (E_RNA) where: Base-Base interactions energy: -441.713 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.158 local terms energy: -169.191302 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.322 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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -607.675396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.675396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.821417 (E_RNA) where: Base-Base interactions energy: -444.838 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.001 local terms energy: -164.391711 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -596.983516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.983516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.490815 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.044 local terms energy: -160.646124 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -583.970222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.970222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158336 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.000 local terms energy: -153.984774 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -590.371349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.371349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817633 (E_RNA) where: Base-Base interactions energy: -436.082 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.004 local terms energy: -156.306736 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -573.827973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.827973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.335968 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.290 local terms energy: -155.762405 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -573.251353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.251353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.476937 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.292 local terms energy: -150.535677 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -572.683065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.683065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.254968 (E_RNA) where: Base-Base interactions energy: -414.450 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.001 local terms energy: -158.804311 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -560.131600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.131600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.339726 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.027 local terms energy: -143.965373 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -547.540513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.540513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014609 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.007 local terms energy: -132.390369 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -610.822266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.822266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.385989 (E_RNA) where: Base-Base interactions energy: -444.265 where: short stacking energy: -175.323 Base-Backbone interact. energy: -0.001 local terms energy: -167.120605 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.172 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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -605.805091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.805091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.938200 (E_RNA) where: Base-Base interactions energy: -444.800 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.001 local terms energy: -161.137876 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -606.926551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.926551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.983962 (E_RNA) where: Base-Base interactions energy: -442.176 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.488 local terms energy: -164.319581 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -584.608425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.608425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.780488 (E_RNA) where: Base-Base interactions energy: -438.166 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.077 local terms energy: -148.005273 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -582.191215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.191215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.028891 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.004 local terms energy: -151.068890 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -45.321 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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -578.525924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777010 (E_RNA) where: Base-Base interactions energy: -430.280 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.007 local terms energy: -149.132244 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -584.157636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.329423 (E_RNA) where: Base-Base interactions energy: -429.606 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.413 local terms energy: -154.377326 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -564.779969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.779969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.302316 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.001 local terms energy: -151.917368 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -557.820804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.461922 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.029 local terms energy: -138.638218 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -550.499512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.499512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170789 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.591 local terms energy: -136.555530 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -607.349513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.349513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.744054 (E_RNA) where: Base-Base interactions energy: -448.847 where: short stacking energy: -175.833 Base-Backbone interact. energy: -0.003 local terms energy: -158.894420 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -604.118249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.118249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.320472 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.005 local terms energy: -163.787400 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -589.612371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.059409 (E_RNA) where: Base-Base interactions energy: -437.957 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.001 local terms energy: -152.102295 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -595.543004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.035345 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.003 local terms energy: -159.515120 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -580.268099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.268099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.994585 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.122 local terms energy: -153.054601 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -582.970977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.970977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.093605 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.216 local terms energy: -159.629346 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -576.601370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792812 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -161.685 Base-Backbone interact. energy: -0.000 local terms energy: -155.980401 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -562.476564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.063993 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.005 local terms energy: -147.363328 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -47.743 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: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -562.149627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.149627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782375 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.000 local terms energy: -151.555435 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -545.435622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.435622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.669858 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.001 local terms energy: -135.568759 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -615.158327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.158327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.243211 (E_RNA) where: Base-Base interactions energy: -448.740 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.122 local terms energy: -166.381826 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -601.479933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.479933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685505 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.001 local terms energy: -161.915404 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -598.271599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.271599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.369397 (E_RNA) where: Base-Base interactions energy: -440.862 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.041 local terms energy: -159.247783 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -587.718843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.816376 (E_RNA) where: Base-Base interactions energy: -428.597 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.042 local terms energy: -159.178237 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -583.053830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.053830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.434557 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.000 local terms energy: -167.077815 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -570.940034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.035822 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.004 local terms energy: -142.313684 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -564.423638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.423638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.646504 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.247 local terms energy: -145.171278 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -559.144940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.144940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425893 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.097 local terms energy: -135.695540 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -559.408758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.408758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478230 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.006 local terms energy: -148.268857 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -549.862268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.862268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.225614 (E_RNA) where: Base-Base interactions energy: -400.959 where: short stacking energy: -152.407 Base-Backbone interact. energy: 1.448 local terms energy: -150.714919 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -48.560 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -612.377155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.377155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.589017 (E_RNA) where: Base-Base interactions energy: -447.173 where: short stacking energy: -173.462 Base-Backbone interact. energy: -0.001 local terms energy: -165.717905 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -593.548962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.548962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.888280 (E_RNA) where: Base-Base interactions energy: -442.142 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.001 local terms energy: -151.745461 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -596.058200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.058200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.365487 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.179 local terms energy: -161.824384 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -604.767724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.767724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.405296 (E_RNA) where: Base-Base interactions energy: -441.850 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.001 local terms energy: -163.554829 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.624 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -584.183476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362711 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -167.933 Base-Backbone interact. energy: -0.004 local terms energy: -146.571783 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -577.505373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.043141 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.001 local terms energy: -148.530169 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -48.900 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: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -568.289927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.771179 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.006 local terms energy: -148.864855 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -48.931 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -564.504396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.504396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.641988 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.449 local terms energy: -144.171382 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -531.433385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.433385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.002843 (E_RNA) where: Base-Base interactions energy: -404.068 where: short stacking energy: -153.575 Base-Backbone interact. energy: 0.472 local terms energy: -129.882802 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -552.354802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.354802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.383732 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.075 local terms energy: -149.187590 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -616.108843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.108843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.257001 (E_RNA) where: Base-Base interactions energy: -452.774 where: short stacking energy: -177.355 Base-Backbone interact. energy: -0.001 local terms energy: -164.031249 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -594.200913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.200913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535278 (E_RNA) where: Base-Base interactions energy: -436.082 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.044 local terms energy: -160.950342 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -597.369757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.369757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.751597 (E_RNA) where: Base-Base interactions energy: -440.153 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.157 local terms energy: -157.441683 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -589.748548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.748548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.868553 (E_RNA) where: Base-Base interactions energy: -436.180 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.004 local terms energy: -153.684119 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -582.926281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.926281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186139 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.000 local terms energy: -152.432016 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.224 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -581.720711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.720711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057205 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.001 local terms energy: -153.848815 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -579.644032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.000865 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.001 local terms energy: -152.805676 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -551.275272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.275272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.080359 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.005 local terms energy: -136.548221 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -557.581300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.581300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.852234 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.001 local terms energy: -148.105950 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -531.364562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.364562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.346273 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.247 local terms energy: -143.424282 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -611.307271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.307271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.330293 (E_RNA) where: Base-Base interactions energy: -448.988 where: short stacking energy: -175.875 Base-Backbone interact. energy: -0.000 local terms energy: -162.341839 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -607.048725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.048725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.111082 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -176.004 Base-Backbone interact. energy: -0.159 local terms energy: -163.653930 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -592.161937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.537877 (E_RNA) where: Base-Base interactions energy: -440.809 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.001 local terms energy: -151.774486 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -595.534693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.534693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706429 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -175.137 Base-Backbone interact. energy: -0.156 local terms energy: -154.996532 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -586.214059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.214059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325033 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.001 local terms energy: -149.510911 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -581.300569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.300569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.532914 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.285 local terms energy: -157.177822 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -560.195272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.195272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.930595 (E_RNA) where: Base-Base interactions energy: -418.118 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.401 local terms energy: -144.018073 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -569.107790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.532673 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.002 local terms energy: -148.498448 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -49.567 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: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -547.958929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.958929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.814878 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.322 local terms energy: -137.396134 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -558.255389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.255389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.920212 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.001 local terms energy: -144.845755 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -610.235923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.235923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.712117 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.003 local terms energy: -166.797100 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -609.745353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.745353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.016547 (E_RNA) where: Base-Base interactions energy: -448.830 where: short stacking energy: -175.477 Base-Backbone interact. energy: -0.004 local terms energy: -161.182499 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -598.049494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.049494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.400064 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.013 local terms energy: -161.232181 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -591.111210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394494 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.006 local terms energy: -152.167034 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -580.068187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.974679 (E_RNA) where: Base-Base interactions energy: -430.108 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.157 local terms energy: -150.709281 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -50.756 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: 450 Temperature: 1.150000 Total energy: -572.899613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.899613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.034010 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.008 local terms energy: -146.030075 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -581.311064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.311064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.487913 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.000 local terms energy: -159.853189 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -573.013193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.013193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.409620 (E_RNA) where: Base-Base interactions energy: -421.465 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.045 local terms energy: -153.354592 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -556.625550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.625550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.527615 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.002 local terms energy: -144.053135 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -547.533724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.533724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.026277 (E_RNA) where: Base-Base interactions energy: -407.852 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.024 local terms energy: -140.188947 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.207619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.207619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.799159 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.001 local terms energy: -162.281665 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -604.777905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.777905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892296 (E_RNA) where: Base-Base interactions energy: -452.447 where: short stacking energy: -177.386 Base-Backbone interact. energy: -0.001 local terms energy: -152.444513 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -610.219393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.219393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.332276 (E_RNA) where: Base-Base interactions energy: -443.916 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.001 local terms energy: -166.509846 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -591.885735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.885735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287940 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.005 local terms energy: -157.579326 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -580.825157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.825157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.013333 (E_RNA) where: Base-Base interactions energy: -439.833 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.019 local terms energy: -141.161309 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -558.281332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.281332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638976 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.016 local terms energy: -136.784886 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.358 (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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -563.533095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.533095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.882392 (E_RNA) where: Base-Base interactions energy: -422.438 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.004 local terms energy: -141.543751 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -565.941806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.941806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.303281 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.002 local terms energy: -141.752916 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -564.348804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.348804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.470641 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.001 local terms energy: -141.831176 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -531.461544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.461544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.839831 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.055 local terms energy: -125.945657 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -44.219 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -606.658373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.658373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887173 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.000 local terms energy: -173.239083 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -599.092672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.092672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.506166 (E_RNA) where: Base-Base interactions energy: -440.557 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.002 local terms energy: -158.947965 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.424 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: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -594.137593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.351737 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.212 local terms energy: -158.440640 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -591.942788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.942788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615938 (E_RNA) where: Base-Base interactions energy: -436.830 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.042 local terms energy: -155.743578 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -571.207725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.207725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.669774 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.055 local terms energy: -137.366620 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -47.930 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -571.858403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.858403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.331888 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.158 local terms energy: -149.271624 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -557.245049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.245049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850446 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.004 local terms energy: -144.683839 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -568.022441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.022441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.460870 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.002 local terms energy: -144.703656 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -550.453950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.453950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981110 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.013 local terms energy: -139.143153 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -540.957124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.957124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250682 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -153.750 Base-Backbone interact. energy: 0.487 local terms energy: -128.516631 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -613.799841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.799841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.064644 (E_RNA) where: Base-Base interactions energy: -450.325 where: short stacking energy: -175.812 Base-Backbone interact. energy: -0.042 local terms energy: -163.897522 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -602.819377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.819377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.238685 (E_RNA) where: Base-Base interactions energy: -446.756 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.042 local terms energy: -158.015727 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -598.611502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.611502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813985 (E_RNA) where: Base-Base interactions energy: -440.232 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.001 local terms energy: -158.581792 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -598.015599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.015599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.404075 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.001 local terms energy: -163.521070 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -577.433950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.433950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.970044 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.136 local terms energy: -155.859566 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -47.396 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: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -570.385908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.385908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.714133 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.006 local terms energy: -147.769030 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -48.584 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: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -564.767846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.767846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.723534 (E_RNA) where: Base-Base interactions energy: -423.732 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.626 local terms energy: -142.025597 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -564.052980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.052980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324364 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.090 local terms energy: -138.014601 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -51.255 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: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -554.562429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.562429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.105647 (E_RNA) where: Base-Base interactions energy: -410.627 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.158 local terms energy: -144.321247 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -541.171547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.171547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.485774 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.014 local terms energy: -135.919384 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -602.618102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.618102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.781265 (E_RNA) where: Base-Base interactions energy: -443.269 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.032 local terms energy: -159.480623 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -607.926197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.926197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.165693 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.018 local terms energy: -170.171545 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -602.741894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.741894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.222463 (E_RNA) where: Base-Base interactions energy: -443.945 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.001 local terms energy: -159.276535 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -587.698461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.190203 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.018 local terms energy: -159.213070 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -580.760573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075741 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.001 local terms energy: -152.117174 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -567.279490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.784439 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.074 local terms energy: -145.256786 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -571.637177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.637177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.265317 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.001 local terms energy: -146.944430 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -568.884258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.884258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.409367 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.001 local terms energy: -153.487216 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -565.275003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.275003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486381 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.042 local terms energy: -148.629023 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -543.023583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.023583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.925610 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.264 local terms energy: -133.030471 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -602.131239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.131239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.262581 (E_RNA) where: Base-Base interactions energy: -451.541 where: short stacking energy: -176.996 Base-Backbone interact. energy: -0.017 local terms energy: -151.357801 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -611.631336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.631336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.762692 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.002 local terms energy: -166.006303 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -592.767352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.767352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.938898 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.588 local terms energy: -157.358521 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -586.518928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.518928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099390 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.314 local terms energy: -156.092487 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -580.775043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.775043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031313 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.003 local terms energy: -149.202510 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -568.908784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.200485 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.006 local terms energy: -142.920963 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -563.594350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.594350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.958195 (E_RNA) where: Base-Base interactions energy: -420.212 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.001 local terms energy: -143.745298 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -560.813779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.569036 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.004 local terms energy: -153.239791 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -44.996 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -558.014656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.014656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.462433 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.123 local terms energy: -144.916371 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -549.715185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.715185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.059185 (E_RNA) where: Base-Base interactions energy: -415.037 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.002 local terms energy: -136.508679 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -604.351612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.351612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.425914 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.001 local terms energy: -167.738477 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -599.657376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.657376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.975625 (E_RNA) where: Base-Base interactions energy: -443.021 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.001 local terms energy: -157.952366 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -596.614139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804365 (E_RNA) where: Base-Base interactions energy: -441.663 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.156 local terms energy: -157.083368 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -591.285191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.285191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.422729 (E_RNA) where: Base-Base interactions energy: -431.433 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.000 local terms energy: -159.989033 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -579.053042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.442537 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.006 local terms energy: -152.698975 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -578.770124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933843 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.001 local terms energy: -151.134424 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -569.278582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.278582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717597 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.003 local terms energy: -154.764028 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.159 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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -549.709736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.709736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.305358 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.014 local terms energy: -147.892790 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.089 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: 456 Temperature: 1.300000 Total energy: -551.964125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.964125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.598048 (E_RNA) where: Base-Base interactions energy: -406.082 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.001 local terms energy: -146.514796 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -552.721290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.721290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.356001 (E_RNA) where: Base-Base interactions energy: -410.629 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.222 local terms energy: -142.996197 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -614.325093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.325093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.439396 (E_RNA) where: Base-Base interactions energy: -452.846 where: short stacking energy: -175.872 Base-Backbone interact. energy: -0.000 local terms energy: -161.592756 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -606.936947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.936947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.117638 (E_RNA) where: Base-Base interactions energy: -448.305 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.000 local terms energy: -158.811771 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -585.716037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.305222 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.003 local terms energy: -159.069426 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -589.516996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.516996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.034397 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.217 local terms energy: -158.529957 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -590.242997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509649 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.123 local terms energy: -151.123425 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -47.398 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: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -582.143512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.357344 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.033 local terms energy: -157.527968 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -577.407496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913578 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.001 local terms energy: -150.535906 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -552.912137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.912137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.859803 (E_RNA) where: Base-Base interactions energy: -409.575 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.038 local terms energy: -144.852053 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -553.069730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.069730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.682011 (E_RNA) where: Base-Base interactions energy: -407.451 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.001 local terms energy: -146.230553 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -555.587743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.587743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719487 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.240 local terms energy: -137.969670 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -617.626493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.626493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.807771 (E_RNA) where: Base-Base interactions energy: -450.552 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.000 local terms energy: -167.255235 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -611.251171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.251171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.485671 (E_RNA) where: Base-Base interactions energy: -444.787 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.014 local terms energy: -166.684947 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.213 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -597.668930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.668930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.249716 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.289 local terms energy: -156.456967 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -586.139848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.314098 (E_RNA) where: Base-Base interactions energy: -433.000 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.000 local terms energy: -153.611981 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -588.220007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.364100 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -162.181 Base-Backbone interact. energy: 1.210 local terms energy: -159.803677 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -585.928290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.928290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.019118 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.006 local terms energy: -146.903334 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -565.714124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.714124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.856332 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.006 local terms energy: -143.592633 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -578.628164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.628164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.749693 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.441 local terms energy: -150.076766 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.330 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -547.903416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.903416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.413470 (E_RNA) where: Base-Base interactions energy: -405.071 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.002 local terms energy: -144.209211 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -537.440706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.440706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.169905 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.004 local terms energy: -138.004772 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -612.394372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.394372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.446737 (E_RNA) where: Base-Base interactions energy: -444.620 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.003 local terms energy: -167.823287 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -607.203440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.203440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.712915 (E_RNA) where: Base-Base interactions energy: -441.922 where: short stacking energy: -173.062 Base-Backbone interact. energy: -0.001 local terms energy: -165.790319 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.794 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: 459 Temperature: 1.000000 Total energy: -608.488476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.488476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.690566 (E_RNA) where: Base-Base interactions energy: -450.930 where: short stacking energy: -174.548 Base-Backbone interact. energy: -0.000 local terms energy: -157.760114 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -586.985914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.985914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.083500 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.738 local terms energy: -150.947486 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -584.358512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.358512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.025490 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.004 local terms energy: -162.966954 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -577.315099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420404 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.001 local terms energy: -147.748054 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -571.521211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.521211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.814793 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.004 local terms energy: -161.457229 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -563.509009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.509009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840858 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.002 local terms energy: -153.493267 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -568.607124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.607124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859366 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.001 local terms energy: -147.840775 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -553.163464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.163464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.292864 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.216 local terms energy: -145.937733 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -47.539 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: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -617.658108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.658108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.678135 (E_RNA) where: Base-Base interactions energy: -449.885 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.000 local terms energy: -167.792559 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -592.386447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.386447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845373 (E_RNA) where: Base-Base interactions energy: -441.182 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.014 local terms energy: -151.649766 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -597.955603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.955603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128355 (E_RNA) where: Base-Base interactions energy: -443.769 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.001 local terms energy: -154.358610 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -584.153096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.153096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.239708 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.359 local terms energy: -157.562534 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -595.837178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.837178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199120 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.123 local terms energy: -158.441428 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -584.001393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.001393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.541728 (E_RNA) where: Base-Base interactions energy: -433.173 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.008 local terms energy: -153.847293 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -566.801308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.801308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.310026 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.422 local terms energy: -149.630233 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -559.719275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.719275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.102980 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.056 local terms energy: -141.376063 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -549.334808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.334808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.554139 (E_RNA) where: Base-Base interactions energy: -397.741 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.321 local terms energy: -151.491648 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -47.001 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: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -554.199286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.199286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.245020 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -161.754 Base-Backbone interact. energy: 0.734 local terms energy: -143.518423 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -45.771 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -606.313811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.313811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.498172 (E_RNA) where: Base-Base interactions energy: -445.689 where: short stacking energy: -170.593 Base-Backbone interact. energy: 2.665 local terms energy: -163.527675 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -602.584183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.584183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.925497 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.280 local terms energy: -170.083066 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -603.311369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.311369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.631740 (E_RNA) where: Base-Base interactions energy: -446.213 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.486 local terms energy: -157.458939 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -586.435138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.435138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704274 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -172.777 Base-Backbone interact. energy: -0.026 local terms energy: -147.960940 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -46.933 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -579.549591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.549591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930344 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.352 local terms energy: -148.559225 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -572.861494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.861494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032401 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -168.114 Base-Backbone interact. energy: 0.828 local terms energy: -148.377164 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -575.617916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.617916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.170841 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.001 local terms energy: -149.666676 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -565.879205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.879205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157522 (E_RNA) where: Base-Base interactions energy: -403.137 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.004 local terms energy: -163.016646 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -539.066955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.066955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.402800 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -143.806 Base-Backbone interact. energy: -0.055 local terms energy: -139.855177 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -552.971408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.971408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.741010 (E_RNA) where: Base-Base interactions energy: -410.445 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.001 local terms energy: -143.295612 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -608.783235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.783235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.852846 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.002 local terms energy: -163.914801 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -600.358418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.358418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.733725 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.003 local terms energy: -159.006590 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -597.022071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.022071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.238769 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.005 local terms energy: -154.187114 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -582.520258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.520258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.833914 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.293 local terms energy: -155.578457 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -579.773940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.773940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890200 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.002 local terms energy: -154.203903 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -571.489877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.489877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.023698 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.298 local terms energy: -141.521782 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -576.732494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094395 (E_RNA) where: Base-Base interactions energy: -428.754 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.009 local terms energy: -148.331069 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -558.812486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151661 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.000 local terms energy: -143.119521 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -563.801982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.801982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.329445 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -162.069 Base-Backbone interact. energy: 0.004 local terms energy: -146.454932 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -533.213629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.213629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.380954 (E_RNA) where: Base-Base interactions energy: -409.180 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.111 local terms energy: -126.419834 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 1.167 (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: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -609.640288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.640288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775114 (E_RNA) where: Base-Base interactions energy: -447.356 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.001 local terms energy: -162.418880 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -604.104478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.104478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.642223 (E_RNA) where: Base-Base interactions energy: -441.146 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.001 local terms energy: -163.494796 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -594.116399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.116399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568346 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.603 local terms energy: -160.772097 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -592.995510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.995510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.189702 (E_RNA) where: Base-Base interactions energy: -431.313 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.004 local terms energy: -161.872195 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -577.088826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.611123 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.002 local terms energy: -153.648649 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -566.528740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.528740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.377953 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.075 local terms energy: -146.626791 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -47.201 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: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -553.993561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.993561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.206105 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.003 local terms energy: -136.910842 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -560.006687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.006687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556431 (E_RNA) where: Base-Base interactions energy: -411.799 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.001 local terms energy: -148.755717 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -51.660 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: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -548.172940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.172940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.982833 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.003 local terms energy: -135.660835 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -537.024716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.024716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.428068 (E_RNA) where: Base-Base interactions energy: -403.153 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.004 local terms energy: -135.687859 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -606.905563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.905563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.952145 (E_RNA) where: Base-Base interactions energy: -440.731 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.000 local terms energy: -166.220757 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -595.622296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.789172 (E_RNA) where: Base-Base interactions energy: -446.476 where: short stacking energy: -175.436 Base-Backbone interact. energy: -0.239 local terms energy: -150.433235 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -595.405231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.598582 (E_RNA) where: Base-Base interactions energy: -437.008 where: short stacking energy: -166.326 Base-Backbone interact. energy: 2.039 local terms energy: -160.629562 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -588.698749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.698749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885699 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.233 local terms energy: -153.764237 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -591.434352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.624991 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.001 local terms energy: -153.776959 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -574.974842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.173321 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.001 local terms energy: -159.102290 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -47.630 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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -565.961976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.961976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.549202 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.001 local terms energy: -144.106502 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -560.036131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.164220 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.086 local terms energy: -138.522187 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -561.116949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.250725 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -166.360 Base-Backbone interact. energy: 0.574 local terms energy: -140.683743 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -536.339342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.339342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.924191 (E_RNA) where: Base-Base interactions energy: -402.867 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.001 local terms energy: -134.055322 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -608.903524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.903524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.295203 (E_RNA) where: Base-Base interactions energy: -448.193 where: short stacking energy: -175.038 Base-Backbone interact. energy: -0.001 local terms energy: -161.100829 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -605.590996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.590996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.779505 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.044 local terms energy: -163.874858 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -590.178677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355643 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.039 local terms energy: -155.663845 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -594.755923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.964653 (E_RNA) where: Base-Base interactions energy: -438.303 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.331 local terms energy: -156.330790 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -589.249333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.249333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.685383 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.002 local terms energy: -160.105326 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -580.736432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.736432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029241 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.765 local terms energy: -155.828512 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.174 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: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -556.877678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.877678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.303309 (E_RNA) where: Base-Base interactions energy: -410.026 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.001 local terms energy: -147.275886 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -563.545028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.545028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825687 (E_RNA) where: Base-Base interactions energy: -412.590 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.135 local terms energy: -151.100776 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -531.122135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.122135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.475426 (E_RNA) where: Base-Base interactions energy: -407.271 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.163 local terms energy: -124.041519 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -47.042 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: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -541.583546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.583546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.105761 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.009 local terms energy: -129.673865 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -45.013 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -616.453068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.453068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.458509 (E_RNA) where: Base-Base interactions energy: -451.328 where: short stacking energy: -170.058 Base-Backbone interact. energy: 0.483 local terms energy: -165.613542 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -606.504113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.815160 (E_RNA) where: Base-Base interactions energy: -449.429 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.043 local terms energy: -157.343260 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -590.150009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.150009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340298 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -172.885 Base-Backbone interact. energy: 0.309 local terms energy: -152.085638 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.190 (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: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -592.558775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.558775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691975 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -166.492 Base-Backbone interact. energy: 0.220 local terms energy: -157.715786 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -587.629302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.849351 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -161.163 Base-Backbone interact. energy: 0.520 local terms energy: -164.936412 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -578.302243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.302243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623149 (E_RNA) where: Base-Base interactions energy: -417.754 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.003 local terms energy: -160.866158 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -565.297043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.297043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.289409 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -160.290 Base-Backbone interact. energy: 0.157 local terms energy: -156.674419 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.931 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: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -573.635597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.635597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.767458 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.179 local terms energy: -145.247927 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -561.467734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.467734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.879024 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.240 local terms energy: -146.288028 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -537.571856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.571856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.475754 (E_RNA) where: Base-Base interactions energy: -406.610 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.246 local terms energy: -131.619745 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -48.408 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: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -604.588456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.588456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.666403 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.002 local terms energy: -162.499483 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -596.025925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.217091 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.589 local terms energy: -157.786614 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -600.783428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.783428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184841 (E_RNA) where: Base-Base interactions energy: -442.347 where: short stacking energy: -176.277 Base-Backbone interact. energy: -0.240 local terms energy: -158.597826 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -592.282059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.282059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.502613 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.002 local terms energy: -167.538265 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -591.227401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.227401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.314115 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.000 local terms energy: -159.283610 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -574.360297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.553954 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.486 local terms energy: -148.369297 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -567.410586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.410586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.235610 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.000 local terms energy: -150.502922 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -555.294504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.294504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.902654 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.027 local terms energy: -137.836051 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -46.346 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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -553.714837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.714837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.202635 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.042 local terms energy: -135.129521 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -535.301945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.301945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.871072 (E_RNA) where: Base-Base interactions energy: -402.260 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.126 local terms energy: -134.484967 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -46.767 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: 468 Temperature: 0.900000 Total energy: -613.439140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.439140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.502980 (E_RNA) where: Base-Base interactions energy: -452.832 where: short stacking energy: -175.870 Base-Backbone interact. energy: -0.000 local terms energy: -160.670574 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -598.146603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.146603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.464764 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.001 local terms energy: -160.668668 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -585.882817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041110 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.005 local terms energy: -155.643844 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -596.081255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.081255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.291917 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.002 local terms energy: -159.042130 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -592.123916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.123916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.262155 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.122 local terms energy: -160.044690 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -574.158907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.500732 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.000 local terms energy: -154.300846 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -567.288845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.288845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.628784 (E_RNA) where: Base-Base interactions energy: -425.158 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.122 local terms energy: -142.348440 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -556.221214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.221214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862016 (E_RNA) where: Base-Base interactions energy: -423.030 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.697 local terms energy: -135.584862 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -566.452848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.452848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.749621 (E_RNA) where: Base-Base interactions energy: -425.346 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.009 local terms energy: -141.395172 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -556.016549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.016549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092652 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.004 local terms energy: -140.395079 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -611.974356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.974356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.061809 (E_RNA) where: Base-Base interactions energy: -446.528 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.280 local terms energy: -165.254395 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -597.254563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.254563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652684 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.017 local terms energy: -160.042198 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -590.551182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.551182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.755818 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.001 local terms energy: -152.516145 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -593.328887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.328887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.515075 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.050 local terms energy: -163.327197 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -586.485232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.485232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.621530 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.197 local terms energy: -159.521698 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -582.818731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.133106 (E_RNA) where: Base-Base interactions energy: -429.543 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.001 local terms energy: -153.589877 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -562.134521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.134521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.598083 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.002 local terms energy: -137.830832 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -570.195922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381609 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.001 local terms energy: -152.259866 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -543.923954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.923954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.543300 (E_RNA) where: Base-Base interactions energy: -415.070 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.002 local terms energy: -133.115648 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -541.199372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.199372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.078156 (E_RNA) where: Base-Base interactions energy: -403.904 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.214 local terms energy: -137.960105 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -605.380576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.380576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.552360 (E_RNA) where: Base-Base interactions energy: -438.303 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.047 local terms energy: -167.202380 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -611.355432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.355432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.549581 (E_RNA) where: Base-Base interactions energy: -443.021 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.000 local terms energy: -168.819097 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.194 (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: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -597.366810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.366810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695570 (E_RNA) where: Base-Base interactions energy: -439.945 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.003 local terms energy: -157.747402 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -593.657823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.657823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.133901 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.000 local terms energy: -165.109335 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -579.024141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.024141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.240628 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.128 local terms energy: -143.250050 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -577.223952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.223952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543638 (E_RNA) where: Base-Base interactions energy: -432.402 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.041 local terms energy: -145.784793 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -563.539024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.539024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.022020 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.001 local terms energy: -138.642832 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.627 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -567.008895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.008895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551240 (E_RNA) where: Base-Base interactions energy: -415.097 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.090 local terms energy: -152.364504 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -556.704145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.704145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.353735 (E_RNA) where: Base-Base interactions energy: -403.881 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.002 local terms energy: -154.685003 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -549.670456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.607216 (E_RNA) where: Base-Base interactions energy: -399.871 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.001 local terms energy: -150.735435 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -613.280883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.280883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.409892 (E_RNA) where: Base-Base interactions energy: -453.573 where: short stacking energy: -176.616 Base-Backbone interact. energy: -0.003 local terms energy: -159.834024 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -600.598877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.798191 (E_RNA) where: Base-Base interactions energy: -448.452 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.257 local terms energy: -152.089793 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -598.513196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.513196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941664 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.017 local terms energy: -161.945933 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -583.581651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.581651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.863866 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.001 local terms energy: -155.320585 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -592.856994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025652 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.000 local terms energy: -162.910064 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -583.472515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.472515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797750 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.007 local terms energy: -157.272812 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -564.495301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.495301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.839871 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.280 local terms energy: -149.328669 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -560.710796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.710796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.030639 (E_RNA) where: Base-Base interactions energy: -419.949 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.000 local terms energy: -143.517675 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -557.832254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.832254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.386176 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.063 local terms energy: -142.364292 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -50.859 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -544.091077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.091077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.928948 (E_RNA) where: Base-Base interactions energy: -407.983 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.002 local terms energy: -136.943681 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.054 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: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -598.369797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.369797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.517869 (E_RNA) where: Base-Base interactions energy: -438.002 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.003 local terms energy: -160.512750 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -608.870209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.870209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.234057 (E_RNA) where: Base-Base interactions energy: -450.637 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.403 local terms energy: -158.405883 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -597.587678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.587678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.795397 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.002 local terms energy: -157.989600 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.208 (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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -580.363767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.363767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520031 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.002 local terms energy: -156.777596 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -594.151549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777251 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.000 local terms energy: -165.197052 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.692 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: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -573.081064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.081064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.139670 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.044 local terms energy: -140.131990 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -570.932947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.932947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.498652 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.000 local terms energy: -143.126835 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -554.226628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.226628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.641070 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.580 local terms energy: -136.317162 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -47.083 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: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -568.797192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.797192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494002 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -160.950 Base-Backbone interact. energy: 0.679 local terms energy: -149.784009 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.437 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -547.115626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.115626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.753662 (E_RNA) where: Base-Base interactions energy: -409.618 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.001 local terms energy: -138.134627 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -45.754 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: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -607.838038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.838038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.100555 (E_RNA) where: Base-Base interactions energy: -445.001 where: short stacking energy: -173.925 Base-Backbone interact. energy: 1.271 local terms energy: -164.370292 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -594.899047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.417675 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.081 local terms energy: -159.062753 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -599.897652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.315842 (E_RNA) where: Base-Base interactions energy: -437.568 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.021 local terms energy: -163.580597 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -597.976955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.976955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.265203 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.006 local terms energy: -156.624150 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -578.218517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.525088 (E_RNA) where: Base-Base interactions energy: -436.094 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.002 local terms energy: -142.429336 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -564.043722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.043722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.046296 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.005 local terms energy: -144.744349 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.003 (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: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -580.983142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.983142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.474141 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.024 local terms energy: -152.087907 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -557.416226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.416226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.949382 (E_RNA) where: Base-Base interactions energy: -414.730 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.001 local terms energy: -143.217543 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -46.743 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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -563.423240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.423240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.864216 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.001 local terms energy: -150.498656 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -52.407 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: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -552.795060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.795060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188712 (E_RNA) where: Base-Base interactions energy: -416.422 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.775 local terms energy: -135.991730 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -608.442679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.442679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.796237 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.000 local terms energy: -163.977084 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -601.134878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.134878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357541 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -174.418 Base-Backbone interact. energy: 0.408 local terms energy: -163.638403 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -601.819074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.819074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.153034 (E_RNA) where: Base-Base interactions energy: -441.560 where: short stacking energy: -174.966 Base-Backbone interact. energy: -0.041 local terms energy: -160.552359 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.158 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: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -593.393415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.393415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032857 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.000 local terms energy: -164.321927 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.351 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -587.086997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.086997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594578 (E_RNA) where: Base-Base interactions energy: -432.836 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.001 local terms energy: -154.758184 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -574.649224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.649224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.471823 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.001 local terms energy: -146.589093 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -48.526 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: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -557.086596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.086596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.272722 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.007 local terms energy: -133.254888 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -558.286188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.286188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.807345 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.001 local terms energy: -143.377575 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -562.947548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.456422 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.591 local terms energy: -142.184239 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -568.339213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.339213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.064651 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.000 local terms energy: -156.352782 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -50.875 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: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -607.172787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.172787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333421 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.575 local terms energy: -166.707602 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -602.478205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.478205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.731821 (E_RNA) where: Base-Base interactions energy: -446.510 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.022 local terms energy: -156.581600 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -603.354212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.354212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.441660 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -176.181 Base-Backbone interact. energy: -0.003 local terms energy: -158.331124 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -591.221701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.221701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.593751 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.020 local terms energy: -158.218813 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -577.403168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.403168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941522 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.028 local terms energy: -159.778782 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -577.957772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.957772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029458 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.001 local terms energy: -150.704220 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -563.202120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.747293 (E_RNA) where: Base-Base interactions energy: -414.813 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.740 local terms energy: -148.193701 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -48.865 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -570.412481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.412481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.759002 (E_RNA) where: Base-Base interactions energy: -424.587 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.001 local terms energy: -146.170924 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -558.965767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.965767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.693102 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.001 local terms energy: -143.520332 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -552.848602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.848602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.141276 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.005 local terms energy: -144.664475 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.967 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -610.070320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.070320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.336716 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.003 local terms energy: -163.865879 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -592.597528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.597528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.930154 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.005 local terms energy: -157.247501 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -596.345633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.345633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.728793 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.004 local terms energy: -158.002491 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -588.625027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.625027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.833836 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.010 local terms energy: -151.125889 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -580.261788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.261788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.643320 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.763 local terms energy: -148.196903 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -568.423770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.981702 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.075 local terms energy: -151.348679 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.465 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: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -574.243239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.243239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.633412 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.001 local terms energy: -153.321455 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -542.631624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.631624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.222000 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.006 local terms energy: -125.546213 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -558.470681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604474 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.002 local terms energy: -142.667699 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -552.925294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.925294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.362252 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.002 local terms energy: -138.314108 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -612.415946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.415946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.827708 (E_RNA) where: Base-Base interactions energy: -443.989 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.031 local terms energy: -168.807022 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -602.838337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.838337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.075248 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.042 local terms energy: -167.698815 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -588.062932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.285959 (E_RNA) where: Base-Base interactions energy: -443.762 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.126 local terms energy: -144.398507 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -592.628754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.628754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103128 (E_RNA) where: Base-Base interactions energy: -430.554 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.020 local terms energy: -162.952017 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -593.672210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.672210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.919123 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.381 local terms energy: -157.791002 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -574.260550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.260550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762915 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.634 local terms energy: -145.139353 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -572.320860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.320860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706217 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.004 local terms energy: -142.080840 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -563.497595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.497595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.131559 (E_RNA) where: Base-Base interactions energy: -420.633 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.004 local terms energy: -143.495333 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -536.138494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.138494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.573011 (E_RNA) where: Base-Base interactions energy: -410.600 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.014 local terms energy: -125.959131 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -47.694 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: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -537.441496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.441496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.758350 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.609 local terms energy: -129.760944 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -603.003158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.534753 (E_RNA) where: Base-Base interactions energy: -442.117 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.157 local terms energy: -161.261043 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.651 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: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -613.576868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.576868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.837091 (E_RNA) where: Base-Base interactions energy: -449.358 where: short stacking energy: -176.927 Base-Backbone interact. energy: -0.290 local terms energy: -164.188981 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -591.496104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.741388 (E_RNA) where: Base-Base interactions energy: -437.000 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.240 local terms energy: -154.543730 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -599.402870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.402870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.445749 (E_RNA) where: Base-Base interactions energy: -449.307 where: short stacking energy: -175.230 Base-Backbone interact. energy: -0.042 local terms energy: -150.096336 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -588.953704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.953704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.203126 (E_RNA) where: Base-Base interactions energy: -434.846 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.211 local terms energy: -154.940375 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -576.413000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.413000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756356 (E_RNA) where: Base-Base interactions energy: -424.027 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.026 local terms energy: -152.703558 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -575.299458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.299458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.562695 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.000 local terms energy: -144.955026 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -561.052474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.472445 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.019 local terms energy: -144.522931 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -556.508552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.508552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799442 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.595 local terms energy: -134.824943 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -536.359242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.796525 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.042 local terms energy: -134.339513 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -604.864818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.864818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144279 (E_RNA) where: Base-Base interactions energy: -444.411 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.042 local terms energy: -160.835167 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -603.075582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251667 (E_RNA) where: Base-Base interactions energy: -442.032 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.005 local terms energy: -161.305052 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -589.023844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198858 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.002 local terms energy: -159.181110 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -598.895118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.895118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985268 (E_RNA) where: Base-Base interactions energy: -444.040 where: short stacking energy: -172.342 Base-Backbone interact. energy: -0.003 local terms energy: -154.941354 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -566.788493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984631 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.008 local terms energy: -145.835365 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -568.453141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.453141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.990392 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.001 local terms energy: -137.945074 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.286 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: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -566.925793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.925793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.181333 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -170.073 Base-Backbone interact. energy: 1.036 local terms energy: -141.962664 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -561.519424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.519424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.027298 (E_RNA) where: Base-Base interactions energy: -425.514 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.001 local terms energy: -136.512834 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -540.156237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.156237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.660427 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.001 local terms energy: -133.020131 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -46.668 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: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -540.042097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.042097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.431158 (E_RNA) where: Base-Base interactions energy: -395.099 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.002 local terms energy: -145.330305 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -47.476 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: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -603.864454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.864454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.345724 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.000 local terms energy: -164.076035 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -48.649 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: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -603.271700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.271700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.526961 (E_RNA) where: Base-Base interactions energy: -444.706 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.001 local terms energy: -158.820533 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.509 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: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -597.545227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.545227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.656498 (E_RNA) where: Base-Base interactions energy: -445.358 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.293 local terms energy: -152.005929 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -591.881762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.744867 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.001 local terms energy: -162.297959 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.834 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: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -578.885880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.885880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.333539 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.284 local terms energy: -148.571336 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -50.195 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: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -567.136831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.230166 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.042 local terms energy: -139.773609 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -572.647282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.716371 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.242 local terms energy: -148.730947 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -565.075289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.075289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.500886 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.002 local terms energy: -139.640745 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -541.357511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.357511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.701071 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.008 local terms energy: -134.237007 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.340 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: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -534.558262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.558262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.272303 (E_RNA) where: Base-Base interactions energy: -386.799 where: short stacking energy: -147.516 Base-Backbone interact. energy: 1.211 local terms energy: -149.684218 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -603.390836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.531235 (E_RNA) where: Base-Base interactions energy: -443.640 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.002 local terms energy: -160.201626 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -598.200758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.395378 (E_RNA) where: Base-Base interactions energy: -441.789 where: short stacking energy: -170.135 Base-Backbone interact. energy: -0.049 local terms energy: -156.557371 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -596.793417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.793417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.407770 (E_RNA) where: Base-Base interactions energy: -431.402 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.041 local terms energy: -166.736597 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -588.381969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.381969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661637 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.041 local terms energy: -154.869782 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.561 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: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -584.935960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.935960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.336451 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.041 local terms energy: -158.658486 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -570.147100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.262268 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.291 local terms energy: -140.567068 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -570.200757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.200757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430996 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.003 local terms energy: -148.645884 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -564.529917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.529917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.025989 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.414 local terms energy: -144.832116 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -541.753582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.753582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.294142 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.008 local terms energy: -138.753601 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -47.642 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: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -538.359377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.359377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.572260 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -150.993 Base-Backbone interact. energy: -0.008 local terms energy: -124.561029 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -609.362803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.362803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.685854 (E_RNA) where: Base-Base interactions energy: -445.915 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.001 local terms energy: -164.992382 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -594.670496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060904 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.196 local terms energy: -164.116515 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.747 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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -604.216799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.216799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175608 (E_RNA) where: Base-Base interactions energy: -442.051 where: short stacking energy: -178.903 Base-Backbone interact. energy: -0.122 local terms energy: -163.003185 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -593.234419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.234419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.662310 (E_RNA) where: Base-Base interactions energy: -428.155 where: short stacking energy: -162.955 Base-Backbone interact. energy: 0.089 local terms energy: -165.596154 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -48.884 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: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -582.737789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.849000 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.167 local terms energy: -147.792561 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -577.669591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.669591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.798578 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.239 local terms energy: -155.085403 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -576.234628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.234628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636149 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.000 local terms energy: -151.858008 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -563.976646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.976646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434570 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.126 local terms energy: -141.305622 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -531.269613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.269613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.707920 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.002 local terms energy: -128.081138 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -45.032 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -534.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216611 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.002 local terms energy: -132.183710 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -610.778038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.778038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.275466 (E_RNA) where: Base-Base interactions energy: -446.177 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.000 local terms energy: -165.098007 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.197 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: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -608.827949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.827949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.939727 (E_RNA) where: Base-Base interactions energy: -444.231 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.083 local terms energy: -164.626148 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -587.043069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.043069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.522089 (E_RNA) where: Base-Base interactions energy: -433.988 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.003 local terms energy: -154.891855 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -578.577593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.577593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.716860 (E_RNA) where: Base-Base interactions energy: -431.083 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.040 local terms energy: -147.593203 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -592.352733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.352733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.734395 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.218 local terms energy: -160.479125 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -577.916039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.916039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.267484 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.124 local terms energy: -149.059336 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -47.676 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: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -575.750295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.750295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373078 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.182 local terms energy: -149.734014 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.915 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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -555.897403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.897403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.341991 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.003 local terms energy: -139.434674 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -545.942357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.942357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.325014 (E_RNA) where: Base-Base interactions energy: -411.793 where: short stacking energy: -156.437 Base-Backbone interact. energy: 1.340 local terms energy: -135.872631 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -562.677946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.677946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.030208 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.286 local terms energy: -148.143147 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -612.377684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.377684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.814745 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.247 local terms energy: -172.160284 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -52.699 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: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -607.659279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.659279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914133 (E_RNA) where: Base-Base interactions energy: -444.535 where: short stacking energy: -175.329 Base-Backbone interact. energy: -0.041 local terms energy: -163.338039 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.947 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: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -591.623102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.623102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.971280 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.007 local terms energy: -158.211452 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -587.095706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412880 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.041 local terms energy: -159.196344 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -579.512742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.853744 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.002 local terms energy: -161.812303 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -582.578954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.578954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.599631 (E_RNA) where: Base-Base interactions energy: -434.966 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.001 local terms energy: -148.057847 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -574.936115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.936115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.630038 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.003 local terms energy: -150.479464 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -568.888593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.888593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.866774 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.466 local terms energy: -148.848485 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -48.048 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: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -551.354195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.354195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052137 (E_RNA) where: Base-Base interactions energy: -410.126 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.036 local terms energy: -142.648881 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -548.403838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.403838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458659 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.723 local terms energy: -145.590511 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -613.545603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.545603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.632092 (E_RNA) where: Base-Base interactions energy: -444.059 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.010 local terms energy: -169.563943 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -595.519430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.519430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.780108 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.136 local terms energy: -154.190204 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -596.143340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.143340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.270123 (E_RNA) where: Base-Base interactions energy: -439.472 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.000 local terms energy: -156.798302 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -582.295666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.295666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.535661 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.008 local terms energy: -156.999606 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -589.352097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.352097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.891415 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.280 local terms energy: -153.527442 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -586.768706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.768706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.059850 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.011 local terms energy: -156.191709 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -577.970545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.970545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.060063 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.215 local terms energy: -146.539060 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -573.243020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103322 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.163 local terms energy: -145.201361 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -48.603 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: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -551.514555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.514555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.759144 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -160.633 Base-Backbone interact. energy: 0.209 local terms energy: -141.572379 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -551.271091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.271091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.578714 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.015 local terms energy: -137.799000 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -615.124197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.124197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.336036 (E_RNA) where: Base-Base interactions energy: -446.608 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.041 local terms energy: -168.686386 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -604.342707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.342707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.673922 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -173.916 Base-Backbone interact. energy: -0.238 local terms energy: -163.505270 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -586.914462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.145247 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.003 local terms energy: -152.634301 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -587.385561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.385561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976186 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.001 local terms energy: -156.084491 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -581.024691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.388623 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.031 local terms energy: -146.805277 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -582.417188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.417188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.750629 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.001 local terms energy: -154.914399 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -564.822655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.822655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043876 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.001 local terms energy: -146.984444 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -50.020 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: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -566.246614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.246614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.807787 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.094 local terms energy: -141.552119 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -50.109 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: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -531.953003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.953003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.383625 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -151.163 Base-Backbone interact. energy: 0.588 local terms energy: -132.185031 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -45.065 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: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -555.457925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.457925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.812314 (E_RNA) where: Base-Base interactions energy: -417.929 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.126 local terms energy: -137.920424 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -611.922884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.922884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.149967 (E_RNA) where: Base-Base interactions energy: -446.493 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.001 local terms energy: -165.655484 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -605.454438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.454438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.923152 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -174.341 Base-Backbone interact. energy: -0.000 local terms energy: -167.855999 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -592.556925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.724777 (E_RNA) where: Base-Base interactions energy: -434.855 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.004 local terms energy: -157.989543 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -589.612512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.790705 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.001 local terms energy: -157.224942 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -589.449637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610814 (E_RNA) where: Base-Base interactions energy: -439.326 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.001 local terms energy: -150.284112 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -566.962603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.962603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.283679 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.001 local terms energy: -139.294420 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -571.094853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540905 (E_RNA) where: Base-Base interactions energy: -432.280 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.060 local terms energy: -139.200830 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -569.428256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.428256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.601413 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.001 local terms energy: -139.806930 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -540.425934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.425934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544698 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.009 local terms energy: -139.457817 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -540.691376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.691376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.379208 (E_RNA) where: Base-Base interactions energy: -406.967 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.239 local terms energy: -134.172968 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -44.888 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: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -613.612666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.612666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.796288 (E_RNA) where: Base-Base interactions energy: -444.794 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.406 local terms energy: -168.596413 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -605.248182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.248182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.353302 (E_RNA) where: Base-Base interactions energy: -443.618 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.123 local terms energy: -161.828468 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -597.845298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.845298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.909126 (E_RNA) where: Base-Base interactions energy: -429.441 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.282 local terms energy: -169.615676 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -587.012342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.381879 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.209 local terms energy: -158.156794 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -586.348725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.348725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.843492 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.427 local terms energy: -156.794360 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -580.147206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.349688 (E_RNA) where: Base-Base interactions energy: -433.193 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.156 local terms energy: -147.000644 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -572.751588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.751588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921116 (E_RNA) where: Base-Base interactions energy: -418.361 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.045 local terms energy: -154.514650 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -550.718185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.718185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.777405 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.001 local terms energy: -135.623589 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -48.424 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: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -553.140012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.599703 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.002 local terms energy: -137.928361 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -557.519390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.519390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.911948 (E_RNA) where: Base-Base interactions energy: -416.012 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.001 local terms energy: -142.116644 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -605.413330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.536377 (E_RNA) where: Base-Base interactions energy: -445.479 where: short stacking energy: -173.183 Base-Backbone interact. energy: -0.003 local terms energy: -160.055086 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -596.195704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.195704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334205 (E_RNA) where: Base-Base interactions energy: -437.891 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.003 local terms energy: -158.440504 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -596.499324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.011157 (E_RNA) where: Base-Base interactions energy: -436.217 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.011 local terms energy: -160.782622 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -49.162 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: 489 Temperature: 1.050000 Total energy: -586.986247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.986247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425895 (E_RNA) where: Base-Base interactions energy: -450.032 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.060 local terms energy: -137.890622 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -580.135944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500362 (E_RNA) where: Base-Base interactions energy: -432.790 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.290 local terms energy: -149.623827 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -579.485338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.485338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.047174 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.284 local terms energy: -156.593198 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -575.701622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.701622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295292 (E_RNA) where: Base-Base interactions energy: -410.792 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.291 local terms energy: -165.211624 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -562.059295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.059295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276387 (E_RNA) where: Base-Base interactions energy: -416.004 where: short stacking energy: -154.214 Base-Backbone interact. energy: -0.013 local terms energy: -146.259260 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -45.221 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -554.995958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.995958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.541845 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.004 local terms energy: -137.426194 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -546.776932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.776932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.933440 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.003 local terms energy: -131.007431 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -607.012907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.012907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188184 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.001 local terms energy: -160.284916 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -603.339858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.339858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.417013 (E_RNA) where: Base-Base interactions energy: -450.264 where: short stacking energy: -176.960 Base-Backbone interact. energy: -0.211 local terms energy: -152.941786 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -595.172818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.172818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038185 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.000 local terms energy: -158.644472 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.209 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: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -588.994593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.994593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.361227 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.001 local terms energy: -155.704712 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -587.107354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.107354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321620 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.000 local terms energy: -154.357256 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -574.112459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.084235 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.004 local terms energy: -150.008922 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -575.170597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.170597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.237621 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.002 local terms energy: -152.521480 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -559.201881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.201881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.586522 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.001 local terms energy: -131.795734 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -555.740964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.740964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.153723 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -161.591 Base-Backbone interact. energy: 0.473 local terms energy: -147.838571 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -543.962245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.962245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.345099 (E_RNA) where: Base-Base interactions energy: -395.636 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.157 local terms energy: -148.552782 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -610.367849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.367849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.587662 (E_RNA) where: Base-Base interactions energy: -443.209 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.001 local terms energy: -167.377194 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -606.553777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.553777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.988637 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.041 local terms energy: -167.654503 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.449 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: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -594.226303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.518820 (E_RNA) where: Base-Base interactions energy: -440.079 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.320 local terms energy: -154.119212 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -592.612509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.612509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.843525 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.001 local terms energy: -150.681007 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.439 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: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -582.022302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.022302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419740 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.122 local terms energy: -152.809620 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -567.932128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.932128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.283665 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.140 local terms energy: -143.816669 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -564.694327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879699 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -167.557 Base-Backbone interact. energy: 0.375 local terms energy: -134.390283 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -550.982492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.171658 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.009 local terms energy: -138.487515 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -553.755011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.755011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.886268 (E_RNA) where: Base-Base interactions energy: -403.612 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.413 local terms energy: -149.861197 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -547.350398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.350398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.753425 (E_RNA) where: Base-Base interactions energy: -413.094 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.010 local terms energy: -134.649859 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -600.607701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.607701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.868412 (E_RNA) where: Base-Base interactions energy: -449.858 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.003 local terms energy: -151.007687 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -604.120141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.120141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.289365 (E_RNA) where: Base-Base interactions energy: -440.703 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.165 local terms energy: -164.953463 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -601.213053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.213053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.713915 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.000 local terms energy: -166.001872 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -592.730966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.730966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.848820 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -177.156 Base-Backbone interact. energy: -0.001 local terms energy: -155.993167 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -584.828576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.828576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.840910 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.026 local terms energy: -149.231106 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -581.647954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690049 (E_RNA) where: Base-Base interactions energy: -431.112 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.300 local terms energy: -150.278158 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -578.678665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.276390 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -169.489 Base-Backbone interact. energy: 0.676 local terms energy: -154.119320 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -559.874774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.874774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.228371 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.002 local terms energy: -147.213570 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -548.259120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.890858 (E_RNA) where: Base-Base interactions energy: -411.101 where: short stacking energy: -158.828 Base-Backbone interact. energy: 0.177 local terms energy: -137.966906 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -554.276744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.276744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.385062 (E_RNA) where: Base-Base interactions energy: -403.879 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.048 local terms energy: -150.458057 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -605.906025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.906025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.243045 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.001 local terms energy: -170.934697 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -47.955 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: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -604.059784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.059784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.338609 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -174.263 Base-Backbone interact. energy: -0.239 local terms energy: -161.333484 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -596.487728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.487728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.614207 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.004 local terms energy: -155.302682 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -586.007625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.007625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.243768 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.002 local terms energy: -153.031561 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -593.771141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018993 (E_RNA) where: Base-Base interactions energy: -430.905 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.000 local terms energy: -163.113677 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.979 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: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -575.391882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646367 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.004 local terms energy: -145.012564 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -567.896285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.896285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.200051 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.022 local terms energy: -148.659571 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -557.591176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.591176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.052051 (E_RNA) where: Base-Base interactions energy: -415.041 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.001 local terms energy: -143.907153 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -545.342755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.342755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.445347 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.283 local terms energy: -138.298303 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -548.864792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.567622 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.018 local terms energy: -146.373663 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -50.132 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: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -613.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.324966 (E_RNA) where: Base-Base interactions energy: -437.375 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.001 local terms energy: -176.948949 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -601.606734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.606734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.913135 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.008 local terms energy: -159.999320 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -587.119129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.518449 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.123 local terms energy: -151.811472 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.155 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: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -588.526475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.526475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.120331 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.161 local terms energy: -161.805857 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -589.077355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218745 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.002 local terms energy: -158.337241 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -584.490088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.490088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.160242 (E_RNA) where: Base-Base interactions energy: -436.691 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.002 local terms energy: -148.466830 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -570.160478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.694770 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.122 local terms energy: -142.856758 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -569.985177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.985177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.291211 (E_RNA) where: Base-Base interactions energy: -430.671 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.001 local terms energy: -139.619568 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -539.685075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.685075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.497160 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.065 local terms energy: -141.226960 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -545.489232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.489232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.705896 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -161.997 Base-Backbone interact. energy: 0.444 local terms energy: -124.729901 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -609.975862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.975862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.262500 (E_RNA) where: Base-Base interactions energy: -447.207 where: short stacking energy: -174.136 Base-Backbone interact. energy: -0.000 local terms energy: -163.055748 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -606.281655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.281655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.493766 (E_RNA) where: Base-Base interactions energy: -452.248 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.001 local terms energy: -154.244253 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -52.143 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: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -593.067759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.067759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.662221 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.123 local terms energy: -154.886046 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -48.170 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: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -579.980890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.084500 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.208 local terms energy: -153.372848 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -48.487 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: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -590.728660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.959233 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.003 local terms energy: -153.989921 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -578.382496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.382496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.616635 (E_RNA) where: Base-Base interactions energy: -424.259 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.282 local terms energy: -154.076104 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -569.069566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294163 (E_RNA) where: Base-Base interactions energy: -415.855 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.001 local terms energy: -153.438542 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -553.618701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.618701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818240 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -160.498 Base-Backbone interact. energy: 0.431 local terms energy: -132.926878 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -559.087163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.087163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.437496 (E_RNA) where: Base-Base interactions energy: -416.099 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.002 local terms energy: -143.336602 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -550.474238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.896430 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.008 local terms energy: -147.030097 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -615.352368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.352368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.582477 (E_RNA) where: Base-Base interactions energy: -449.498 where: short stacking energy: -175.279 Base-Backbone interact. energy: -0.001 local terms energy: -166.084159 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -53.121 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -601.296871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.296871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424639 (E_RNA) where: Base-Base interactions energy: -441.899 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.005 local terms energy: -159.520781 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -587.194063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.194063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.469430 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.005 local terms energy: -158.556745 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -595.505180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929156 (E_RNA) where: Base-Base interactions energy: -434.657 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.239 local terms energy: -161.033059 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -582.546375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.546375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.688124 (E_RNA) where: Base-Base interactions energy: -427.524 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.001 local terms energy: -155.163135 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -579.234521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.234521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353962 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.165 local terms energy: -142.988096 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -568.958074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.958074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.486063 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.001 local terms energy: -147.799989 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -48.369 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: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -558.040131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.040131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.097125 (E_RNA) where: Base-Base interactions energy: -421.275 where: short stacking energy: -159.922 Base-Backbone interact. energy: 0.303 local terms energy: -140.637345 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -550.893809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.893809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.825024 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.048 local terms energy: -145.640867 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -49.126 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: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -549.690391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.690391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.195768 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.001 local terms energy: -128.228579 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -48.537 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: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -612.774566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.774566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.138152 (E_RNA) where: Base-Base interactions energy: -444.942 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.001 local terms energy: -168.195306 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -50.485 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: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -600.966335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.966335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.096498 (E_RNA) where: Base-Base interactions energy: -445.981 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.116 local terms energy: -157.647550 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -589.334433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.334433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431203 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.002 local terms energy: -151.637896 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -585.470573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.470573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.996310 (E_RNA) where: Base-Base interactions energy: -429.306 where: short stacking energy: -166.995 Base-Backbone interact. energy: 0.382 local terms energy: -157.073150 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -578.240509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.240509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516478 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.048 local terms energy: -154.597740 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -580.786110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.786110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213036 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.001 local terms energy: -156.336637 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -568.308672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.308672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483129 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.075 local terms energy: -136.205114 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -571.329513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.329513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865250 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.001 local terms energy: -148.784422 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -556.682320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.682320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.974015 (E_RNA) where: Base-Base interactions energy: -409.605 where: short stacking energy: -156.349 Base-Backbone interact. energy: 1.600 local terms energy: -149.328564 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -549.109097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.109097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.706368 (E_RNA) where: Base-Base interactions energy: -421.914 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.009 local terms energy: -127.783677 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -605.461341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.461341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.062529 (E_RNA) where: Base-Base interactions energy: -451.461 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.001 local terms energy: -158.529238 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.929 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -611.394078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.394078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.534564 (E_RNA) where: Base-Base interactions energy: -445.936 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.041 local terms energy: -165.557845 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -593.451578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.451578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602918 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.123 local terms energy: -158.092953 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -591.150316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.150316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.530302 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.002 local terms energy: -155.396964 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -590.303066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.303066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.529012 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.213 local terms energy: -151.993588 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -585.655650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.655650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977459 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.002 local terms energy: -147.203536 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -576.351421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.351421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816857 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.016 local terms energy: -147.897628 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -569.483866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941179 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.001 local terms energy: -147.576251 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.183 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: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -545.808220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.808220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.415864 (E_RNA) where: Base-Base interactions energy: -400.392 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.017 local terms energy: -146.006905 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -551.307913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.307913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.823223 (E_RNA) where: Base-Base interactions energy: -400.951 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.212 local terms energy: -150.660338 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -604.414945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.529777 (E_RNA) where: Base-Base interactions energy: -443.892 where: short stacking energy: -176.884 Base-Backbone interact. energy: -0.002 local terms energy: -160.636246 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -603.765850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.765850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.087354 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.280 local terms energy: -165.570848 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -595.456854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859078 (E_RNA) where: Base-Base interactions energy: -438.561 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.004 local terms energy: -157.294826 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -49.672 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: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -582.157758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.157758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.351108 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.242 local terms energy: -155.560071 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -596.769752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.769752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.052155 (E_RNA) where: Base-Base interactions energy: -436.823 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.000 local terms energy: -160.229527 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -584.638619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.638619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.847994 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.575 local terms energy: -161.923632 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -571.322082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.322082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.950985 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.016 local terms energy: -145.348113 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -48.228 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: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -564.308545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.308545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.579280 (E_RNA) where: Base-Base interactions energy: -426.042 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.002 local terms energy: -138.613887 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -548.303540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.303540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741385 (E_RNA) where: Base-Base interactions energy: -413.266 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.004 local terms energy: -137.869331 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -548.627773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.627773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.897585 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.174 local terms energy: -134.026590 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -611.531646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.531646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.556948 (E_RNA) where: Base-Base interactions energy: -451.564 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.001 local terms energy: -160.457856 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -602.410059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.410059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701963 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.000 local terms energy: -159.674355 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -592.400021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.400021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992325 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.025 local terms energy: -153.938697 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -582.845433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.845433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.026411 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.288 local terms energy: -153.500197 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -587.519629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.519629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.816235 (E_RNA) where: Base-Base interactions energy: -432.725 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.000 local terms energy: -155.091216 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -569.940248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.940248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.076085 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.481 local terms energy: -142.893850 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -569.563821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.563821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.263221 (E_RNA) where: Base-Base interactions energy: -424.323 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.001 local terms energy: -145.938419 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.333 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: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -556.870432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183642 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.590 local terms energy: -135.226730 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -566.167708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.167708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.734411 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.280 local terms energy: -139.958488 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -553.315593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.315593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.670054 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.003 local terms energy: -140.875632 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -613.639449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.639449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.525088 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -176.809 Base-Backbone interact. energy: -0.001 local terms energy: -175.039170 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -601.469476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.689907 (E_RNA) where: Base-Base interactions energy: -447.451 where: short stacking energy: -173.902 Base-Backbone interact. energy: -0.016 local terms energy: -154.222778 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -597.887266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978112 (E_RNA) where: Base-Base interactions energy: -446.837 where: short stacking energy: -175.090 Base-Backbone interact. energy: -0.158 local terms energy: -151.829286 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -597.167922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.167922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414107 (E_RNA) where: Base-Base interactions energy: -446.302 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.006 local terms energy: -151.367808 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -589.266911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.266911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.651014 (E_RNA) where: Base-Base interactions energy: -428.468 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.002 local terms energy: -161.181793 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -51.403 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: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -568.186980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.186980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.369927 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.001 local terms energy: -137.709868 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -575.876323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.876323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227734 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.001 local terms energy: -149.350865 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -560.309272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.309272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.713425 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.001 local terms energy: -144.267746 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -552.765796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.765796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.926306 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.001 local terms energy: -134.807237 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.161 (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: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -553.195682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.195682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.536400 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.000 local terms energy: -146.197347 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14249954 moves confirmed later: 14451736 all moves confirmed: 28701690 percent of confirmed moves: 3.587711 current total energy: -582.448971 recalc. total energy: -582.448971 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14158179 moves confirmed later: 14354361 all moves confirmed: 28512540 percent of confirmed moves: 3.564068 current total energy: -588.828779 recalc. total energy: -588.828779 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14061165 moves confirmed later: 14250375 all moves confirmed: 28311540 percent of confirmed moves: 3.538943 current total energy: -564.365565 recalc. total energy: -564.365565 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13949924 moves confirmed later: 14142767 all moves confirmed: 28092691 percent of confirmed moves: 3.511586 current total energy: -570.280865 recalc. total energy: -570.280865 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13900605 moves confirmed later: 14094181 all moves confirmed: 27994786 percent of confirmed moves: 3.499348 current total energy: -518.365704 recalc. total energy: -518.365704 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15133731 moves confirmed later: 15353911 all moves confirmed: 30487642 percent of confirmed moves: 3.810955 current total energy: -522.058255 recalc. total energy: -522.058255 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14021645 moves confirmed later: 14210833 all moves confirmed: 28232478 percent of confirmed moves: 3.529060 current total energy: -538.183403 recalc. total energy: -538.183403 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14259397 moves confirmed later: 14459617 all moves confirmed: 28719014 percent of confirmed moves: 3.589877 current total energy: -525.497283 recalc. total energy: -525.497283 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13850959 moves confirmed later: 14044727 all moves confirmed: 27895686 percent of confirmed moves: 3.486961 current total energy: -490.959196 recalc. total energy: -490.959196 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 13981308 moves confirmed later: 14176944 all moves confirmed: 28158252 percent of confirmed moves: 3.519782 current total energy: -501.731777 recalc. total energy: -501.731777 out arg RESULTS//1/ID_330-ebd3996f_01 Time of doing 8000000 iterations: 6625.259 seconds